1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-7-(phenylmethyl)- (9CI)

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Names

[ CAS No. ]:
1807-85-8

[ Name ]:
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-7-(phenylmethyl)- (9CI)

[Synonym ]:
Theophylline,7-benzyl
7-Benzyl-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
benzyl-7 dimethyl-1,3 xanthine
7-benzyl-1,3-dimethyl-3,7-dihydropurine-2,6-dione
7-benzyl-1,3-dimethylxanthine
7-benzyltheophylline
N-Benzyl xanthine
7-benzyl-3,7-dimethylxanthine

Chemical & Physical Properties

[ Density]:
1.33g/cm3

[ Boiling Point ]:
489.6ºC at 760 mmHg

[ Molecular Formula ]:
C14H14N4O2

[ Molecular Weight ]:
270.28700

[ Flash Point ]:
249.9ºC

[ Exact Mass ]:
270.11200

[ PSA ]:
61.82000

[ LogP ]:
0.48200

[ Vapour Pressure ]:
9.87E-10mmHg at 25°C

[ Index of Refraction ]:
1.67

Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :
XH4790000
CHEMICAL NAME :
Theophylline, 7-benzyl-
CAS REGISTRY NUMBER :
1807-85-8
BEILSTEIN REFERENCE NO. :
0305370
LAST UPDATED :
199612
DATA ITEMS CITED :
1
MOLECULAR FORMULA :
C14-H14-N4-O2
MOLECULAR WEIGHT :
270.32

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 :
228 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

Synthetic Route

Click to get detail synthetic route

Precursor & DownStream

Precursor

  • Theophylline
  • Benzyl chloride
  • Benzyl bromide
  • Benzyl alcohol
  • 7-benzyl-1,3,7-trihydropurine-2,6-dione
  • methyl iodide
  • 1-benzyl-4-(N-methylamino)-1H-imidazole-5-carboxamide
  • 7-BENZYL-3-METHYL-1H-PURINE-2,6(3H,7H)-DIONE
  • 3,9-dimethyl-7-benzylxanthinium betaine

DownStream

Related Compounds

  • tert-butyl N-[6-(aminomethyl)pyridin-3-yl]-N-{[1-(hydroxymethyl)cyclopropyl]methyl}carbamate
  • 3,3-Dimethyl-1,8-dioxa-5-azaspiro[5.5]undecane
  • 2,2-Bis(fluoromethyl)-7,7-dimethyl-5-oxa-9-azaspiro[3.5]nonane
  • {1-[2-(2,2-Difluorocyclopropyl)ethyl]azetidin-2-yl}methanamine
  • 1-[(2-Aminophenyl)methyl]azetidine-2-carboxamide
  • 4-(4-Chloro-3-methylphenyl)-3-fluoro-3-methylbutan-2-amine
  • tert-butyl N-[5-(4-chloro-3-methylphenyl)-4-oxopentan-2-yl]carbamate
  • 3-Amino-4-methoxy-3-methylbutanamide
  • 2-(3-{[(Benzyloxy)carbonyl]amino}-5,5-dimethyloxolan-3-yl)acetic acid
  • (3S)-3-{[(benzyloxy)carbonyl]amino}-3-(4-methyl-1,2,3-thiadiazol-5-yl)propanoic acid
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