- 中文别名：3,7-二甲基-1-丙-2-烯基嘌呤-2,6-二酮
- 中文释义：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 - cas No.：2530-99-6
- 分子式：
C10H12N4O2
- 分子量：220.26
- 精确分子量：220.09600
- PSA：61.82000
- InChI：The Key: BTFHIKZOEZREBX-UHFFFAOYSA-N
- 分子结构式：
物化性质
- 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
安全信息
- 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
毒理性
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