Introduction：Basic information about CAS 35873-49-5|8-Cyclopentyl-1,3-dimethylxanthine, including its chemical name, molecular formula, synonyms, physicochemical properties, and safety information, etc.
8-Cyclopentyl-1,3-dimethylxanthine (Compound 2a) is a selective adenosine A1 receptor antagonist with Kis of 10.9 nM and 1440 nM for A1 receptor and A2 receptor, respectively[1].
Related Catalog
Research Areas >>Cardiovascular DiseaseSignaling Pathways >>GPCR/G Protein >>Adenosine Receptor
[1]. K A Jacobson, et al. Sulfur-containing 1,3-dialkylxanthine derivatives as selective antagonists at A1-adenosine receptors. J Med Chem. 1989 Aug;32(8):1873-9.
Chemical & Physical Properties
Density
1.332g/cm3
Boiling Point
513.1ºC at 760mmHg
Melting Point
250-252ºC
Molecular Formula
C12H16N4O2
Molecular Weight
248.28100
Flash Point
264.1ºC
Exact Mass
248.12700
PSA
72.68000
LogP
0.61790
Index of Refraction
1.607
InChIKey
SCVHFRLUNIOSGI-UHFFFAOYSA-N
SMILES
Cn1c(=O)c2[nH]c(C3CCCC3)nc2n(C)c1=O
Toxicological Information
CHEMICAL IDENTIFICATION
RTECS NUMBER :
XH5093600
CHEMICAL NAME :
Theophylline, 8-cyclopentyl-
CAS REGISTRY NUMBER :
35873-49-5
LAST UPDATED :
199612
DATA ITEMS CITED :
2
MOLECULAR FORMULA :
C12-H16-N4-O2
MOLECULAR WEIGHT :
248.32
WISWESSER LINE NOTATION :
T56 BM DN FNVNVJ F1 H1 C- AL5TJ
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
200 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
JMCMAR Journal of Medicinal Chemistry. (American Chemical Soc., Distribution Office Dept. 223, POB POB 57136, West End Stn., Washington, DC 20037) V.6- 1963- Volume(issue)/page/year: 14,1202,1971
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
18 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#06862
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%
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