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102288-42-6

102288-42-6 structure

102288-42-6 structure

Name: benzoic acid,7-[3-[bis(2-methylpropyl)amino]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
Chemical Name: benzoic acid,7-[3-[bis(2-methylpropyl)amino]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CAS Number: 102288-42-6
Molecular Formula: C₂₅H₃₇N₅O₅
Molecular Weight: 487.59200
Create Date: 2016-03-28 16:26:38
Modify Date: 2025-07-14 12:32:08

Name	benzoic acid,7-[3-[bis(2-methylpropyl)amino]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
Synonyms	1H-Purine-2,6-dione,7-[2-(benzoyloxy)-3-[bis(2-methylpropyl)amino]propyl]-3,7-dihydro-1,3-dimethyl 7-(3-Diisobutylamino-2-benzoyloxypropyl)-theophyllin 7-<2-Benzoyloxy-3-diisobutylamino-propyl>-theophyllin 7-(3'-Diisobutylamino-2'-benzoyloxypropyl)theophylline Theophylline,7-[3-(diisobutylamino)-2-hydroxypropyl]-,benzoate (7CI) 7-(2-benzoyloxy-3-diisobutylamino-propyl)-1,3-dimethyl-3,7-dihydro-purine-2,6-dione

Density	1.2g/cm3
Boiling Point	619.5ºC at 760mmHg
Molecular Formula	C₂₅H₃₇N₅O₅
Molecular Weight	487.59200
Flash Point	328.5ºC
Exact Mass	487.27900
PSA	122.59000
LogP	1.79340
Vapour Pressure	0mmHg at 25°C
Index of Refraction	1.591

CHEMICAL IDENTIFICATION

RTECS NUMBER :: XH5107120

CHEMICAL NAME :: Theophylline, 7-(3-(diisobutylamino)-2-hydroxypropyl)-, benzoate

CAS REGISTRY NUMBER :: 102288-42-6

BEILSTEIN REFERENCE NO. :: 0596893

LAST UPDATED :: 199612

DATA ITEMS CITED :: 1

MOLECULAR FORMULA :: C25-H35-N5-O4

MOLECULAR WEIGHT :: 469.65

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 :: 1680 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: NYKZAU Nippon Yakurigaku Zasshi. Japanese Journal of Pharmacology. (Nippon Yakuri Gakkai, c/o Kyoto Daigaku Igakubu Yakurigaku Kyoshitsu, Konoe-cho, Yoshida, Sakyo-ku, Kyoto 606, Japan) V.40- 1944- Volume(issue)/page/year: 56(4),180S,1960

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