3,7-dimethyl-1-prop-2-enylpurine-2,6-dione

3,7-dimethyl-1-prop-2-enylpurine-2,6-dione 基本信息
CAS号 2530-99-6 分子式 C10H12N4O2
分子量 220.22800 精确质量 　220.09600
PSA 　61.82000 LogP 　-0.38030
我要卖该产品 我要采购该产品
充值推广 查看更多供应商
目录
基本信息 物化性质 合成路线 毒性 上下游

基本信息 展开↓

CAS号：
2530-99-6
3D弹球模型：
立即前往扯扯看
分子式：
C10H12N4O2
分子量：
220.22800
中文名称：
3,7-dimethyl-1-prop-2-enylpurine-2,6-dione
英文名称：
3,7-dimethyl-1-prop-2-enylpurine-2,6-dione
中文别名：
3,7-dimethyl-1-prop-2-enylpurine-2,6-dione
英文别名：
3,7-dimethyl-1-prop-2-enylpurine-2,6-dione;
1-allyl-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione;
1-allyl-3,7-dimethyl-1H-purine-2,6(3H,7H)-dione;
1-Allyltheobromine;
3,7-dimethyl-1-(prop-2-en-1-yl)-3,7-dihydro-1H-purine-2,6-dione;
1-Allyl-3,7-dimethyl-3,7-dihydro-purine-2,6-dione;
allylic theobromine;
Allyltheobromine;
3,7-dimethyl-1-(2-propenyl)xanthine
精确分子量/精确质量：
220.09600
极性分子表面积/PSA：
61.82000
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: BTFHIKZOEZREBX-UHFFFAOYSA-N

物化性质展开↓

密度：
1.32g/cm3
沸点：
431.8ºC at 760mmHg
闪点：
214.9ºC
折射率：
1.638
蒸汽压：
1.17E-07mmHg at 25°C
存储条件/存储方法：
库房通风低温干燥,与食品原料分开存放

合成路线查看所有的合成路线

  • 83-67-0

    可可碱

  • +

  • 106-95-6

    3-溴丙烯

  • →

    ~94%

  • 2530-99-6

    3,7-dimethyl-1-prop-2-enylpurine-2,6-dione

  • 97202-78-3

    2-chloro-6-ethoxy-7-methyl-7H-Purine

  • →

  • 2530-99-6

    3,7-dimethyl-1-prop-2-enylpurine-2,6-dione

  • 97184-74-2

    2,6-dimethoxy-7-methyl-7H-Purine

  • →

  • 2530-99-6

    3,7-dimethyl-1-prop-2-enylpurine-2,6-dione

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
XH2350000
CHEMICAL NAME :
Theobromine, 1-allyl-
CAS REGISTRY NUMBER :
2530-99-6
BEILSTEIN REFERENCE NO. :
0226010
LAST UPDATED :
199612
DATA ITEMS CITED :
8
MOLECULAR FORMULA :
C10-H12-N4-O2
MOLECULAR WEIGHT :
220.26
WISWESSER LINE NOTATION :
T56 BN DN FNVNVJ B1 F1 H1U2

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Human
DOSE/DURATION :
26 mg/kg
TOXIC EFFECTS :
Behavioral - changes in motor activity (specific assay) Gastrointestinal - nausea or vomiting
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: 86,113,1946
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
191 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
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
102 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
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
125 mg/kg
TOXIC EFFECTS :
Peripheral Nerve and Sensation - flaccid paralysis without anesthesia (usually neuromuscular blockage) Behavioral - excitement Lungs, Thorax, or Respiration - other changes
REFERENCE :
AIPTAK Archives Internationales de Pharmacodynamie et de Therapie. (Heymans Institute of Pharmacology, De Pintelaan 185, B-9000 Ghent, Belgium) V.4- 1898- Volume(issue)/page/year: 25,361,1921
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
40 mg/kg
TOXIC EFFECTS :
Behavioral - convulsions or effect on seizure threshold
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: 86,113,1946
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
100 mg/kg
TOXIC EFFECTS :
Peripheral Nerve and Sensation - flaccid paralysis without anesthesia (usually neuromuscular blockage) Behavioral - excitement Lungs, Thorax, or Respiration - other changes
REFERENCE :
AIPTAK Archives Internationales de Pharmacodynamie et de Therapie. (Heymans Institute of Pharmacology, De Pintelaan 185, B-9000 Ghent, Belgium) V.4- 1898- Volume(issue)/page/year: 25,361,1921
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
50 mg/kg
TOXIC EFFECTS :
Peripheral Nerve and Sensation - flaccid paralysis without anesthesia (usually neuromuscular blockage) Behavioral - excitement Lungs, Thorax, or Respiration - other changes
REFERENCE :
AIPTAK Archives Internationales de Pharmacodynamie et de Therapie. (Heymans Institute of Pharmacology, De Pintelaan 185, B-9000 Ghent, Belgium) V.4- 1898- Volume(issue)/page/year: 25,361,1921 ** OTHER MULTIPLE DOSE TOXICITY DATA **
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
42 gm/kg/4W-C
TOXIC EFFECTS :
Liver - fatty liver degeneration Nutritional and Gross Metabolic - weight loss or decreased weight gain Related to Chronic Data - death
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: 86,113,1946

上下游相关产品

上游产品

更多

  • 83-67-0

    可可碱

  • 106-95-6

    3-溴丙烯

  • 556-56-9

    丙烯酰碘

  • 2273-93-0

    2,6-二氯-7-甲基嘌呤

下游产品

更多

  • 50-39-5

    氟氯西林

  • 63906-63-8

    3,7-dimethyl-1-propylpurine-2,6-dione

立即下载安装“化学加”APP
专业、功能强大，随时调用更加方便
下载APP