8-Chlorotheophyline
8-Chlorotheophyline structure
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Common Name | 8-Chlorotheophyline | ||
|---|---|---|---|---|
| CAS Number | 85-18-7 | Molecular Weight | 214.609 | |
| Density | 1.6±0.1 g/cm3 | Boiling Point | 455.0±55.0 °C at 760 mmHg | |
| Molecular Formula | C7H7ClN4O2 | Melting Point | 290 °C (dec.)(lit.) | |
| MSDS | N/A | Flash Point | 229.0±31.5 °C | |
This table lists Chinese names, IUPAC names and various aliases of this chemical substance.
| Name | 8-chlorotheophylline |
|---|---|
| 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 | 1.6±0.1 g/cm3 |
|---|---|
| Boiling Point | 455.0±55.0 °C at 760 mmHg |
| Melting Point | 290 °C (dec.)(lit.) |
| Molecular Formula | C7H7ClN4O2 |
| Molecular Weight | 214.609 |
| Flash Point | 229.0±31.5 °C |
| Exact Mass | 214.025757 |
| PSA | 72.68000 |
| LogP | -0.42 |
| Vapour Pressure | 0.0±1.1 mmHg at 25°C |
| Index of Refraction | 1.631 |
| InChIKey | RYIGNEOBDRVTHA-UHFFFAOYSA-N |
| SMILES | Cn1c(=O)c2[nH]c(Cl)nc2n(C)c1=O |
| Storage condition | Refrigerator |
| Water Solubility | SLIGHTLY SOLUBLE |
This table provides MSDS information including hazard classification, first‑aid, fire‑fighting, spill handling, operation and storage instructions.
This table summarizes toxicological test data, acute & chronic toxicity and ecological hazard parameters for this chemical.
CHEMICAL IDENTIFICATION
HEALTH HAZARD DATAACUTE TOXICITY DATA
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This table covers safety warnings, protective measures, incompatible substances and disposal guidelines for this compound.
| Hazard Codes | Xn:Harmful; |
|---|---|
| Risk Phrases | R22;R36/37/38 |
| Safety Phrases | S36-S37/39-S26 |
| RIDADR | 2811 |
| WGK Germany | 3 |
| RTECS | XH5063000 |
| Packaging Group | III |
| Hazard Class | 6.1(b) |
| HS Code | 2933990090 |
This table presents publicly reported synthetic routes, reaction conditions, reactants and product information of the compound.
|
~%
8-Chlorotheophyline CAS#:85-18-7 |
| Literature: Chemische Berichte, , vol. 63, p. 2876,2877 |
|
~59%
8-Chlorotheophyline CAS#:85-18-7 |
| Literature: Mosselhi; Pfleiderer Journal of Heterocyclic Chemistry, 1993 , vol. 30, # 5 p. 1221 - 1228 |
|
~99%
8-Chlorotheophyline CAS#:85-18-7 |
| Literature: Kuz'menko; Zvolinskaya Chemistry of Heterocyclic Compounds, 2000 , vol. 36, # 8 p. 963 - 970 |
|
~73%
8-Chlorotheophyline CAS#:85-18-7 |
| Literature: Kuz'menko; Zvolinskaya Chemistry of Heterocyclic Compounds, 2000 , vol. 36, # 8 p. 963 - 970 |
|
~%
8-Chlorotheophyline CAS#:85-18-7 |
| Literature: DE86562 ; Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 4, p. 1249 Chemische Berichte, , vol. 28, p. 3139 Chemische Berichte, , vol. 39, p. 430 |
|
~%
8-Chlorotheophyline CAS#:85-18-7 |
| Literature: Annali di Chimica (Rome, Italy), , vol. 47, p. 362,364 |
This table lists upstream starting materials and downstream derivative products related to this chemical.
| Precursor 5 | |
|---|---|
| DownStream 10 | |
![4-[7-(2-Butynyl)-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]piperazine-1-carboxylic acid tert-butyl ester structure](https://image.chemsrc.com/caspic/405/586408-02-8.png)
CAS#:586408-02-8
CAS#:57260-71-6![1H-Purine-2,6-dione,8-chloro-3,7-dihydro-1,3-dimethyl-7-[(4-nitrophenyl)methyl] structure](https://image.chemsrc.com/caspic/062/1604-79-1.png)
CAS#:1604-79-1![8-[2-(Diphenylmethoxy)-N-Methylethylamino]-1,3-dimethylxanthine structure](https://image.chemsrc.com/caspic/476/33120-34-2.png)
CAS#:33120-34-2
CAS#:6501-67-3
CAS#:4638-03-3![7-((allyloxy)methyl)-1,3-dimethyl-6,7-dihydrooxazolo[2,3-f]purine-2,4(1H,3H)-dione structure](https://image.chemsrc.com/caspic/333/145072-22-6.png)
CAS#:145072-22-6
CAS#:4921-49-7
CAS#:6439-88-9This 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: Inhibition of [3H]-CGS- 21680 binding to Adenosine A2A receptor in rat brain membrane...
Source: ChEMBL
Target: Adenosine receptor A2a
External Id: CHEMBL645324
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Name: AlphaScreen-based biochemical high throughput primary assay to identify inhibitors of...
Source: The Scripps Research Institute Molecular Screening Center
Target: N/A
External Id: ULK1_INH_LUMI_1536_1X%INH PRUN
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Name: Inhibition of Aspergillus fumigatus ChiA1 expressed in Pichia pastoris after 70 mins
Source: ChEMBL
Target: Endochitinase A1
External Id: CHEMBL1291257
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Name: Experimentally measured binding affinity data (Ki) for protein-ligand complexes deriv...
Source: Shanghai Institute of Organic Chemistry
Target: N/A
External Id: PDBbind-Ki for protein-ligand complexes
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Name: NCI human tumor cell line growth inhibition assay. Data for the MCF7 Non-Small Cell L...
Source: DTP/NCI
Target: N/A
External Id: MCF7_OneDose
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Name: NCI human tumor cell line growth inhibition assay. Data for the IGROV1 Non-Small Cell...
Source: DTP/NCI
Target: N/A
External Id: IGROV1_OneDose
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Name: Inhibition of [3H]PIA binding to Adenosine A1 receptor in rat brain membranes at 100 ...
Source: ChEMBL
Target: Adenosine receptor A1
External Id: CHEMBL644908
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Name: Phenotypic Assay to Identify Small Molecules that Upregulate Production of hCFTR in H...
Source: Southern Research Institute
Target: CFTR
External Id: CF Folding
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Name: Cell-based high throughput primary assay to identify activators of GPR151
Source: The Scripps Research Institute Molecular Screening Center
Target: RecName: Full=G-protein coupled receptor 151; AltName: Full=G-protein coupled receptor PGR7; AltName: Full=GPCR-2037; AltName: Full=Galanin receptor 4; AltName: Full=Galanin-receptor-like protein; Short=GalRL
External Id: GPR151_PHUNTER_AG_LUMI_1536_1X%ACT
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Name: AlphaScreen-based biochemical high throughput primary assay to identify activators of...
Source: The Scripps Research Institute Molecular Screening Center
Target: N/A
External Id: FBW7_ACT_ALPHA_1536_1X%ACT PRUN
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This table collects all English aliases, systematic names and CAS‑related synonyms of the compound.
| 8-chloro-1,3-dimethyl-7H-purine-2,6-dione |
| 8-Chloro-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione |
| MFCD00005581 |
| 8-Chlorotheophylline |
| 8-chloro-1,3-dimethyl-3,9-dihydro-1H-purine-2,6-dione |
| CHLORTHEOPHYLLINE |
| EINECS 201-590-4 |
| UNII-GE2UA340FM |
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 8-chlorotheophylline? |
| A: Safety information for 8-chlorotheophylline: S36-S37/39-S26. |
| Q: What is the molecular formula of 8-chlorotheophylline? |
| A: Molecular formula of 8-chlorotheophylline is C7H7ClN4O2. |
| Q: What are the storage conditions for 8-chlorotheophylline? |
| A: Storage conditions for 8-chlorotheophylline: Refrigerator. |
| Q: What is the InChIKey of 8-chlorotheophylline? |
| A: InChIKey of 8-chlorotheophylline is RYIGNEOBDRVTHA-UHFFFAOYSA-N. |
| Q: What is the CAS number of 8-chlorotheophylline? |
| A: CAS number of 8-chlorotheophylline is 85-18-7. |
| Q: How is the water solubility of 8-chlorotheophylline? |
| A: Water solubility of 8-chlorotheophylline: SLIGHTLY SOLUBLE. |
| Q: What are the downstream products of 8-chlorotheophylline? |
| A: Related downstream products(CAS) of 8-chlorotheophylline: 58-55-9;586408-02-8;57260-71-6;1604-79-1;33120-34-2;6501-67-3;4638-03-3;145072-22-6;4921-49-7;6439-88-9. |
| Q: What is the molecular weight of 8-chlorotheophylline? |
| A: Molecular weight of 8-chlorotheophylline is 214.609. |
| Q: What English synonyms does 8-chlorotheophylline have? |
| A: English synonyms of 8-chlorotheophylline: 8-chloro-1,3-dimethyl-7H-purine-2,6-dione, 8-Chloro-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione, MFCD00005581, 8-Chlorotheophylline, 8-chloro-1,3-dimethyl-3,9-dihydro-1H-purine-2,6-dione, CHLORTHEOPHYLLINE, EINECS 201-590-4, UNII-GE2UA340FM. |
| Q: What is the SMILES notation of 8-chlorotheophylline? |
| A: SMILES notation of 8-chlorotheophylline is Cn1c(=O)c2[nH]c(Cl)nc2n(C)c1=O. |
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. |