7-(1,3-dithiolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione

7-(1,3-dithiolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione 基本信息
CAS号 116763-36-1 分子式 C11H14N4O2S2
分子量 298.38400 精确质量  298.05600
PSA  112.42000 LogP  0.23980

基本信息 展开↓

CAS号:
116763-36-1
3D弹球模型:
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分子式:
C11H14N4O2S2
分子量:
298.38400
英文名称:
7-(1,3-dithiolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione
英文别名:
7-(1,3-dithiolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione;
7-(1,3-dithiolan-2-ylmethyl)theophylline;
3,7-Dihydro-1,3-dimethyl-7-(1,3-dithiolan-2-ylmethyl)-1H-purine-2,6-dione;
Nestifyllinum [INN-Latin];
Abc 99;
Nestifilina [INN-Spanish];
7-(1,3-Dithiolan-2-ylmethyl)-1,3-dimethylxanthine;
7-(1,3-dithiolan-2-ylmethyl)-1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dione;
Nestifylline;
Nestifylline [INN]
精确分子量/精确质量:
298.05600
极性分子表面积/PSA:
112.42000
油水分配系数/LogP:

LogP值指的是某物质在正辛醇/水两相体系中的分配系数的对数值,反映了物质在油水两相中的分配情况。其中、LogP值越大,说明该物质越亲油;反之,LogP值越小,则说明该物质越亲水。
InChI:
The Key: HIQUBRAKVZRBRW-UHFFFAOYSA-N

物化性质展开↓

密度:
1.62g/cm3
沸点:
559.9ºC at 760mmHg
闪点:
292.4ºC
折射率:
1.788
蒸汽压:
1.45E-12mmHg at 25°C

合成路线查看所有的合成路线

  • 5614-53-9

    2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetaldehyde

  • +

  • 540-63-6

    1,2-乙二硫醇

  • ~50%

  • 116763-36-1

    7-(1,3-dithiolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
UO8422650
CHEMICAL NAME :
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-7-(1,3-dithiolan-2-ylmethyl) -
CAS REGISTRY NUMBER :
116763-36-1
LAST UPDATED :
199806
DATA ITEMS CITED :
4
MOLECULAR FORMULA :
C11-H14-N4-O2-S2
MOLECULAR WEIGHT :
298.41

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
1835 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: #4868186
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
457 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
DECRDP Drugs under Experimental and Clinical Research. (Bioscience Ediprint, Blvd. James-Fazy 13, 1201 Geneva 1, Switzerland) V.1- 1977- Volume(issue)/page/year: 16,263,1990
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
1200 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
EJMCA5 European Journal of Medicinal Chemistry--Chimie Therapeutique. (Editions Scientifiques Elsevier, 29 rue Buffon, F-75005, Paris, France) V.9- 1974- Volume(issue)/page/year: 24,635,1989
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
534 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
DECRDP Drugs under Experimental and Clinical Research. (Bioscience Ediprint, Blvd. James-Fazy 13, 1201 Geneva 1, Switzerland) V.1- 1977- Volume(issue)/page/year: 16,263,1990

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