Introduction：Basic information about CAS 652-37-9|Acefylline, including its chemical name, molecular formula, synonyms, physicochemical properties, and safety information, etc.
| Common Name | Acefylline |
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| CAS Number | 652-37-9 | Molecular Weight | 238.200 |
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| Density | 1.6±0.1 g/cm3 | Boiling Point | 555.7±56.0 °C at 760 mmHg |
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| Molecular Formula | C9H10N4O4 | Melting Point | 270-272 °C |
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| MSDS | / | Flash Point | 289.9±31.8 °C |
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Names
| Name | Theophylline-7-Acetic Acid |
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| Synonym | More Synonyms |
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Acefylline BiologicalActivity
| Description | Acefylline is an adenosine receptor antagonist. |
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| Related Catalog | Signaling Pathways >>GPCR/G Protein >>Adenosine ReceptorResearch Areas >>Cancer |
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| Target | adenosine receptor[1] |
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| References | [1]. Ferretti C, et al. Inhibitory effect of theophylline, theophylline-7-acetic acid, ambroxol and ambroxol-theophylline-7-acetate on rat lung cAMP phosphodiesterase isoenzymes. Int J Tissue React. 1992;14(1):31-6. |
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Chemical & Physical Properties
| Density | 1.6±0.1 g/cm3 |
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| Boiling Point | 555.7±56.0 °C at 760 mmHg |
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| Melting Point | 270-272 °C |
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| Molecular Formula | C9H10N4O4 |
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| Molecular Weight | 238.200 |
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| Flash Point | 289.9±31.8 °C |
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| Exact Mass | 238.070206 |
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| PSA | 99.12000 |
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| LogP | -0.49 |
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| Vapour Pressure | 0.0±1.6 mmHg at 25°C |
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| Index of Refraction | 1.714 |
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| InChIKey | HCYFGRCYSCXKNQ-UHFFFAOYSA-N |
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| SMILES | Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O |
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| Storage condition | Refrigerator |
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Toxicological Information
CHEMICAL IDENTIFICATION - RTECS NUMBER :
- UO7451300
- CHEMICAL NAME :
- Purine-7-acetic acid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-
- CAS REGISTRY NUMBER :
- 652-37-9
- BEILSTEIN REFERENCE NO. :
- 0279221
- LAST UPDATED :
- 199612
- DATA ITEMS CITED :
- 5
- MOLECULAR FORMULA :
- C9-H10-N4-O4
- MOLECULAR WEIGHT :
- 238.23
HEALTH HAZARD DATAACUTE TOXICITY DATA - TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- >5 gm/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- USXXAM United States Patent Document. (U.S. Patent Office, Box 9, Washington, DC 20231) Volume(issue)/page/year: #4035366
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- >500 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- USXXAM United States Patent Document. (U.S. Patent Office, Box 9, Washington, DC 20231) Volume(issue)/page/year: #4035366
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 2733 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- JPETAB Journal of Pharmacology and Experimental Therapeutics. (Williams & Wilkins Co., 428 E. Preston St., Baltimore, MD 21202) V.1- 1909/10- Volume(issue)/page/year: 116,343,1956
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 1180 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- JPETAB Journal of Pharmacology and Experimental Therapeutics. (Williams & Wilkins Co., 428 E. Preston St., Baltimore, MD 21202) V.1- 1909/10- Volume(issue)/page/year: 116,343,1956
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- >500 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- USXXAM United States Patent Document. (U.S. Patent Office, Box 9, Washington, DC 20231) Volume(issue)/page/year: #4035366
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Safety Information
| Hazard Codes | Xi:Irritant; |
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| Risk Phrases | R36/37/38 |
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| Safety Phrases | S26-S36 |
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| WGK Germany | 2 |
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| RTECS | UO7451300 |
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Synonyms
| 7H-Purine-7-acetic acid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo- |
| EINECS 211-490-2 |
| MFCD00022832 |
| 7-Theophyllinylacetic acid |
| 7-Theophyllineacetic acid |
| Acefylline |
| 1,2,3,6-Tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purine-7-acetic Acid |
| 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid |
| Carboxymethyltheophylline |
| acetyloxytheophylline |
| theophylline-7-acetic acid |
| acephylline |
| 7-(Carboxymethyl)theophylline |
| (1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetic acid |
