1,2,3,4-Tetrahydroquinoline-6-carboxylic acid structure
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Common Name | 1,2,3,4-Tetrahydroquinoline-6-carboxylic acid | ||
|---|---|---|---|---|
| CAS Number | 5382-49-0 | Molecular Weight | 177.200 | |
| Density | 1.2±0.1 g/cm3 | Boiling Point | 382.6±31.0 °C at 760 mmHg | |
| Molecular Formula | C10H11NO2 | Melting Point | 168ºC | |
| MSDS | Chinese USA | Flash Point | 185.2±24.8 °C | |
Summary: 1,2,3,4-Tetrahydro-6-quinolinecarboxylic Acid, also known as 1,2,3,4-Tetrahydroquinoline-6-carboxylic acid, with CAS number 5382-49-0, molecular formula C10H11NO2, and molecular weight 177.200. For research-use only, not for medical or clinical usage.
This table lists Chinese names, IUPAC names and various aliases of this chemical substance.
| Name | 1,2,3,4-Tetrahydro-6-quinolinecarboxylic Acid |
|---|---|
| Synonym | More Synonyms |
This table shows physicochemical parameters including melting point, boiling point, density, solubility and optical rotation. Missing data is marked as N/A.
| Density | 1.2±0.1 g/cm3 |
|---|---|
| Boiling Point | 382.6±31.0 °C at 760 mmHg |
| Melting Point | 168ºC |
| Molecular Formula | C10H11NO2 |
| Molecular Weight | 177.200 |
| Flash Point | 185.2±24.8 °C |
| Exact Mass | 177.078979 |
| PSA | 49.33000 |
| LogP | 2.40 |
| Vapour Pressure | 0.0±0.9 mmHg at 25°C |
| Index of Refraction | 1.587 |
| InChIKey | ARNALYPZOYPNAF-UHFFFAOYSA-N |
| SMILES | O=C(O)c1ccc2c(c1)CCCN2 |
| Storage condition | 2-8°C |
This table provides MSDS information including hazard classification, first‑aid, fire‑fighting, spill handling, operation and storage instructions.
Synonym: Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
Risk Phrases: 36/37/38 Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin. Potential Health Effects Eye: Causes eye irritation. Skin: Causes skin irritation. May be harmful if absorbed through the skin. Ingestion: May cause irritation of the digestive tract. May be harmful if swallowed. Inhalation: Causes respiratory tract irritation. May be harmful if inhaled. Chronic: Not available. Section 4 - FIRST AID MEASURES Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid. Skin: Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Ingestion: Get medical aid. Wash mouth out with water. Inhalation: Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid. Notes to Physician: Treat symptomatically and supportively. Section 5 - FIRE FIGHTING MEASURES General Information: As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. Extinguishing Media: Use water spray, dry chemical, carbon dioxide, or chemical foam. Section 6 - ACCIDENTAL RELEASE MEASURES General Information: Use proper personal protective equipment as indicated in Section 8. Spills/Leaks: Vacuum or sweep up material and place into a suitable disposal container. Section 7 - HANDLING and STORAGE Handling: Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes. Storage: Store in a cool, dry place. Store in a tightly closed container. Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION Engineering Controls: Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low. Exposure Limits CAS# 5382-49-0: Personal Protective Equipment Eyes: Not available. Skin: Wear appropriate protective gloves to prevent skin exposure. Clothing: Wear appropriate protective clothing to prevent skin exposure. Respirators: Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced. Section 9 - PHYSICAL AND CHEMICAL PROPERTIES Physical State: Solid Color: beige Odor: odorless - slight odor pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. Freezing/Melting Point: Not available. Autoignition Temperature: Not available. Flash Point: Not available. Explosion Limits, lower: Not available. Explosion Limits, upper: Not available. Decomposition Temperature: Solubility in water: Specific Gravity/Density: Molecular Formula: C10H11NO2 Molecular Weight: 177.2 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Not available. Conditions to Avoid: Incompatible materials. Incompatibilities with Other Materials: Strong oxidizing agents. Hazardous Decomposition Products: Nitrogen oxides, carbon monoxide, carbon dioxide. Hazardous Polymerization: Has not been reported Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 5382-49-0 unlisted. LD50/LC50: Not available. Carcinogenicity: 1,2,3,4-Tetrahydro-6-quinolinecarboxylic acid - Not listed by ACGIH, IARC, or NTP. Section 12 - ECOLOGICAL INFORMATION Section 13 - DISPOSAL CONSIDERATIONS Dispose of in a manner consistent with federal, state, and local regulations. Section 14 - TRANSPORT INFORMATION IATA No information available. IMO No information available. RID/ADR No information available. Section 15 - REGULATORY INFORMATION European/International Regulations European Labeling in Accordance with EC Directives Hazard Symbols: XI Risk Phrases: R 36/37/38 Irritating to eyes, respiratory system and skin. Safety Phrases: S 26 In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S 37/39 Wear suitable gloves and eye/face protection. WGK (Water Danger/Protection) CAS# 5382-49-0: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 5382-49-0 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 5382-49-0 is not listed on the TSCA inventory. It is for research and development use only. SECTION 16 - ADDITIONAL INFORMATION N/A |
This table covers safety warnings, protective measures, incompatible substances and disposal guidelines for this compound.
| Hazard Codes | Xi |
|---|---|
| Risk Phrases | R36/37/38 |
| Safety Phrases | S26-S37/39 |
| HS Code | 2933499090 |
This table presents publicly reported synthetic routes, reaction conditions, reactants and product information of the compound.
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~99%
1,2,3,4-Tetrahy... CAS#:5382-49-0 |
| Literature: Zhang, Cunyu; Westaway, Susan M.; Speake, Jason D.; Bishop, Michael J.; Goetz, Aaron S.; Carballo, Luz Helena; Hu, Mike; Epperly, Andrea H. Bioorganic and Medicinal Chemistry Letters, 2011 , vol. 21, # 2 p. 670 - 676 |
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~61%
1,2,3,4-Tetrahy... CAS#:5382-49-0 |
| Literature: H. LUNDBECK A/S Patent: WO2005/39572 A1, 2005 ; Location in patent: Page/Page column 31-32 ; |
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~94%
1,2,3,4-Tetrahy... CAS#:5382-49-0 |
| Literature: Marchand, Pascal; Puget, Alain; Le Baut, Guillaume; Emig, Peter; Czech, Michael; Guenther, Eckhard Tetrahedron, 2005 , vol. 61, # 16 p. 4035 - 4041 |
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~%
1,2,3,4-Tetrahy... CAS#:5382-49-0 |
| Literature: Tetrahedron, , vol. 61, # 16 p. 4035 - 4041 |
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~%
1,2,3,4-Tetrahy... CAS#:5382-49-0 |
| Literature: Tetrahedron, , vol. 61, # 16 p. 4035 - 4041 |
This table lists upstream starting materials and downstream derivative products related to this chemical.
| Precursor 5 | |
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| DownStream 3 | |
This table shows customs‑related data including HS‑code, tariff and regulatory conditions for import and export.
| HS Code | 2933499090 |
|---|---|
| Summary | 2933499090. other compounds containing in the structure a quinoline or isoquinoline ring-system (whether or not hydrogenated), not further fused. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0% |
This table contains target information, in‑vitro & in‑vivo assay data for this compound.
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Name: Primary cell-based high-throughput screening assay for identification of compounds th...
Source: Johns Hopkins Ion Channel Center
Target: regulator of G-protein signaling 4 isoform 2 [Homo sapiens]
External Id: JHICC_RGS_Act_HTS
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Name: QFRET-based biochemical primary high throughput screening assay to identify exosite i...
Source: The Scripps Research Institute Molecular Screening Center
Target: disintegrin and metalloproteinase domain-containing protein 17 preproprotein [Homo sapiens]
External Id: ADAM17_INH_QFRET_1536_1X%INH PRUN
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Name: Fluorescence-based cell-based primary high throughput screening assay to identify ago...
Source: The Scripps Research Institute Molecular Screening Center
Target: muscarinic acetylcholine receptor M1 [Homo sapiens]
External Id: CHRM1_AG_FLUO8_1536_1X%ACT PRUN
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Name: uHTS identification of small molecule activators of the adaptive arm of the Unfolded ...
Source: Burnham Center for Chemical Genomics
Target: N/A
External Id: BCCG-A405-UPR-XBP1-PrimaryAgonist-Assay
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Name: A screen for compounds that inhibit the activity of LtaS in Staphylococcus aureus
Source: ICCB-Longwood/NSRB Screening Facility, Harvard Medical School
External Id: HMS979
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Name: High throughput fluorescence intensity-based biochemical assay to screen for small mo...
Source: University of Pittsburgh Molecular Library Screening Center
Target: furin (paired basic amino acid cleaving enzyme), isoform CRA_a [Homo sapiens]
External Id: MH080376 Biochemical HTS for Inhibitors of the Proprotein Convertase Furin.
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Name: Fluorescence polarization to screen for inhibitor that competite the binding of FadD2...
Source: Broad Institute
Target: FATTY-ACID-CoA LIGASE FADD28 (FATTY-ACID-CoA SYNTHETASE)
External Id: 2147-01_Inhibitor_SinglePoint_HTS_Activity
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Name: Primary Screen Inhibitors of CD40 Signaling in BL2 Cells Measured in Cell-Based Syste...
Source: Broad Institute
Target: N/A
External Id: 7124-01_Inhibitor_SinglePoint_HTS_Activity
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Name: Fluorescence-based cell-based primary high throughput screening assay to identify pos...
Source: The Scripps Research Institute Molecular Screening Center
Target: muscarinic acetylcholine receptor M1 [Homo sapiens]
External Id: CHRM1_PAM_FLUO8_1536_1X%ACT PRUN
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Name: Fluorescence polarization-based biochemical high throughput primary assay to identify...
Source: The Scripps Research Institute Molecular Screening Center
Target: RecName: Full=Sialate O-acetylesterase; AltName: Full=H-Lse; AltName: Full=Sialic acid-specific 9-O-acetylesterase; Flags: Precursor [Homo sapiens]
External Id: SIAE_INH_FP_1536_1X%INH PRUN
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This table collects all English aliases, systematic names and CAS‑related synonyms of the compound.
| 1,2,3,4-TETRAHYDRO-6-QUINOLINECARBOXYLIC ACID |
| 1,2,3,4-tetrahydroquinoline-6-carboxylic acid |
This section contains frequently‑asked‑questions about this compound, including basic parameters, properties, storage conditions and corresponding answers.
| Q: What is the molecular formula of 1,2,3,4-Tetrahydro-6-quinolinecarboxylic Acid? |
| A: Molecular formula of 1,2,3,4-Tetrahydro-6-quinolinecarboxylic Acid is C10H11NO2. |
| Q: What is the polar surface area (PSA) of 1,2,3,4-Tetrahydro-6-quinolinecarboxylic Acid? |
| A: Polar surface area (PSA) of 1,2,3,4-Tetrahydro-6-quinolinecarboxylic Acid is 49.33000. |
| Q: What are the downstream products of 1,2,3,4-Tetrahydro-6-quinolinecarboxylic Acid? |
| A: Related downstream products(CAS) of 1,2,3,4-Tetrahydro-6-quinolinecarboxylic Acid: 10349-57-2;177478-49-8;162648-46-6. |
| Q: What are the upstream materials of 1,2,3,4-Tetrahydro-6-quinolinecarboxylic Acid? |
| A: Related upstream materials(CAS) of 1,2,3,4-Tetrahydro-6-quinolinecarboxylic Acid: 10349-57-2;851202-94-3;50741-36-1;635-46-1;22190-35-8. |
| Q: What English synonyms does 1,2,3,4-Tetrahydro-6-quinolinecarboxylic Acid have? |
| A: English synonyms of 1,2,3,4-Tetrahydro-6-quinolinecarboxylic Acid: 1,2,3,4-TETRAHYDRO-6-QUINOLINECARBOXYLIC ACID, 1,2,3,4-tetrahydroquinoline-6-carboxylic acid. |
| Q: What is the molecular weight of 1,2,3,4-Tetrahydro-6-quinolinecarboxylic Acid? |
| A: Molecular weight of 1,2,3,4-Tetrahydro-6-quinolinecarboxylic Acid is 177.200. |
| Q: What is the SMILES notation of 1,2,3,4-Tetrahydro-6-quinolinecarboxylic Acid? |
| A: SMILES notation of 1,2,3,4-Tetrahydro-6-quinolinecarboxylic Acid is O=C(O)c1ccc2c(c1)CCCN2. |
| Q: What is the InChIKey of 1,2,3,4-Tetrahydro-6-quinolinecarboxylic Acid? |
| A: InChIKey of 1,2,3,4-Tetrahydro-6-quinolinecarboxylic Acid is ARNALYPZOYPNAF-UHFFFAOYSA-N. |
| Q: What is the LogP of 1,2,3,4-Tetrahydro-6-quinolinecarboxylic Acid? |
| A: LogP of 1,2,3,4-Tetrahydro-6-quinolinecarboxylic Acid is 2.40. |
| Q: What is the English name of 1,2,3,4-Tetrahydro-6-quinolinecarboxylic Acid? |
| A: The English name of 1,2,3,4-Tetrahydro-6-quinolinecarboxylic Acid is 1,2,3,4-Tetrahydro-6-quinolinecarboxylic Acid. |
This table lists manufacturers and suppliers of this compound, including vendor names and product supply reference information.
| Shanghai Nianxing Industrial Co., Ltd |
| Dayang Chem (Hangzhou) Co., Ltd. |