benzyl 4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
benzyl 4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate structure
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Common Name | benzyl 4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate | ||
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| CAS Number | 20303-31-5 | Molecular Weight | 315.364 | |
| Density | 1.2±0.1 g/cm3 | Boiling Point | 468.8±45.0 °C at 760 mmHg | |
| Molecular Formula | C18H21NO4 | Melting Point | 98-99ºC(lit.) | |
| MSDS | N/A | Flash Point | 237.3±28.7 °C | |
This table lists Chinese names, IUPAC names and various aliases of this chemical substance.
| Name | benzyl 4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate |
|---|---|
| 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 | 468.8±45.0 °C at 760 mmHg |
| Melting Point | 98-99ºC(lit.) |
| Molecular Formula | C18H21NO4 |
| Molecular Weight | 315.364 |
| Flash Point | 237.3±28.7 °C |
| Exact Mass | 315.147064 |
| PSA | 68.39000 |
| LogP | 3.93 |
| Vapour Pressure | 0.0±1.2 mmHg at 25°C |
| Index of Refraction | 1.564 |
| InChIKey | KCXNIAMRWFWMOX-UHFFFAOYSA-N |
| SMILES | COC(=O)CCc1c(C)[nH]c(C(=O)OCc2ccccc2)c1C |
This table provides MSDS information including hazard classification, first‑aid, fire‑fighting, spill handling, operation and storage instructions.
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/S39 |
| HS Code | 2933990090 |
This table presents publicly reported synthetic routes, reaction conditions, reactants and product information of the compound.
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~61%
benzyl 4-(3-met... CAS#:20303-31-5 |
| Literature: SANOFI PASTEUR SA Patent: US2008/242857 A1, 2008 ; Location in patent: Page/Page column 15 ; |
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~51%
benzyl 4-(3-met... CAS#:20303-31-5 |
| Literature: Pereira, Nelson; Serra, Armenio C.; Pineiro, Marta; Gonsalves, Antonio M. D'A. Rocha; Abrantes, Margarida; Laranjo, Mafalda; Botelho, Filomena Journal of Porphyrins and Phthalocyanines, 2010 , vol. 14, # 5 p. 438 - 445 |
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benzyl 4-(3-met... CAS#:20303-31-5 |
| Literature: Journal of the Chemical Society, , p. 4254 Org. Synth. Coll. Vol. V. <1973> 1022 |
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| Literature: Journal of the Chemical Society, , p. 3779,3782 |
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benzyl 4-(3-met... CAS#:20303-31-5 |
| Literature: Journal of the Chemical Society, , p. 3779,3782 |
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| Literature: Journal of the Chemical Society, , p. 3779,3782 |
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benzyl 4-(3-met... CAS#:20303-31-5 |
| Literature: Journal of the Chemical Society, , p. 3779,3782 |
This table lists upstream starting materials and downstream derivative products related to this chemical.
| Precursor 6 | |
|---|---|
| DownStream 9 | |
CAS#:5522-66-7
CAS#:18818-25-2
CAS#:5594-29-6
CAS#:13219-76-6
CAS#:5522-63-4
CAS#:25767-20-8![3-[8,12,17-tris(2-carboxyethyl)-3,7,13,18-tetramethyl-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid structure](https://image.chemsrc.com/caspic/410/2624-63-7.png)
CAS#:2624-63-7
CAS#:61637-66-9
CAS#:54474-51-0This table shows customs‑related data including HS‑code, tariff and regulatory conditions for import and export.
| HS Code | 2933990090 |
|---|---|
| Summary | 2933990090. heterocyclic compounds with nitrogen hetero-atom(s) only. 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: Luminescence-based cell-based primary high throughput screening assay to identify ago...
Source: The Scripps Research Institute Molecular Screening Center
Target: mu-type opioid receptor isoform MOR-1 [Homo sapiens]
External Id: OPRM1-OPRD1_AG_LUMI_1536_1X%ACT PRUN
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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: HTS to identify inhibitors of Caspase inhibitor (zVAD) Induced Cell Death in L929 Cel...
Source: University of Pittsburgh Molecular Library Screening Center
Target: N/A
External Id: HTS to identify inhibitors of Caspase Inhibitor (zVAD) Induced Cell Death in L929 Cells: Confirmation Assays, MH81266
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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: 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.
| upcmld-dp155 |
| 1H-Pyrrole-3-propanoic acid, 2,4-dimethyl-5-[(phenylmethoxy)carbonyl]-, methyl ester |
| Benzyl 4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate |
| MFCD00010681 |
This section contains frequently‑asked‑questions about this compound, including basic parameters, properties, storage conditions and corresponding answers.
| Q: What is the safety information for benzyl 4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate? |
| A: Safety information for benzyl 4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate: S26;S37/S39. |
| Q: What are the downstream products of benzyl 4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate? |
| A: Related downstream products(CAS) of benzyl 4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate: 5522-66-7;18818-25-2;5594-29-6;13219-76-6;5522-63-4;25767-20-8;2624-63-7;61637-66-9;54474-51-0. |
| Q: What is the molecular formula of benzyl 4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate? |
| A: Molecular formula of benzyl 4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate is C18H21NO4. |
| Q: What English synonyms does benzyl 4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate have? |
| A: English synonyms of benzyl 4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate: upcmld-dp155, 1H-Pyrrole-3-propanoic acid, 2,4-dimethyl-5-[(phenylmethoxy)carbonyl]-, methyl ester, Benzyl 4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate, MFCD00010681. |
| Q: What is the melting point of benzyl 4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate? |
| A: Melting point of benzyl 4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate is 98-99ºC(lit.). |
| Q: What is the boiling point of benzyl 4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate? |
| A: Boiling point of benzyl 4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate is 468.8±45.0 °C at 760 mmHg. |
| Q: What is the CAS number of benzyl 4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate? |
| A: CAS number of benzyl 4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate is 20303-31-5. |
| Q: What is the LogP of benzyl 4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate? |
| A: LogP of benzyl 4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate is 3.93. |
| Q: What are the upstream materials of benzyl 4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate? |
| A: Related upstream materials(CAS) of benzyl 4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate: 67-56-1;13984-53-7;27331-98-2;5396-89-4;2386-37-0;54278-10-3. |
| Q: What is the InChIKey of benzyl 4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate? |
| A: InChIKey of benzyl 4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate is KCXNIAMRWFWMOX-UHFFFAOYSA-N. |
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. |