6H-Purin-6-one,1,2,3,9-tetrahydro-1,3-dimethyl-8-[(3-pyridinylmethyl)thio]-2-thioxo-
Names
[ CAS No. ]:
6466-15-5
[ Name ]:
6H-Purin-6-one,1,2,3,9-tetrahydro-1,3-dimethyl-8-[(3-pyridinylmethyl)thio]-2-thioxo-
[Synonym ]:
1,3-dimethyl-8-[(pyridin-3-ylmethyl)sulfanyl]-2-thioxo-1,2,3,7-tetrahydro-6h-purin-6-one
8-((3-Pyridylmethyl)thio)-2-thiotheophylline
Theophylline,8-((3-pyridylmethyl)thio)-2-thio
Chemical & Physical Properties
[ Density]:
1.54g/cm3
[ Boiling Point ]:
581.9ºC at 760mmHg
[ Molecular Formula ]:
C13H13N5OS2
[ Molecular Weight ]:
319.40500
[ Flash Point ]:
305.7ºC
[ Exact Mass ]:
319.05600
[ PSA ]:
125.89000
[ LogP ]:
2.01690
[ Index of Refraction ]:
1.758
Toxicological Information
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- XH6497200
- CHEMICAL NAME :
- Theophylline, 8-((3-pyridylmethyl)thio)-2-thio-
- CAS REGISTRY NUMBER :
- 6466-15-5
- LAST UPDATED :
- 199612
- DATA ITEMS CITED :
- 1
- MOLECULAR FORMULA :
- C13-H13-N5-O-S2
- MOLECULAR WEIGHT :
- 319.43
- WISWESSER LINE NOTATION :
- T56 BM DN FNYNVJ F1 GUS H1 CS1- CT6NJ
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 100 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- CSLNX* U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. (Aberdeen Proving Ground, MD 21010) Volume(issue)/page/year: NX#06845