2H-Pyran-2-one,5,6-dihydro-4-methoxy-6-(2-phenylethyl)-, (6S)-
- 中文别名：二氢醉椒素
- 中文释义：二氢醉椒素;4-甲氧基-6-苯乙基-5,6-二氢吡喃-2-酮
- 英文别名：(S)-(+)-7,8-Dihydrokavain;
DIHYDROKAVAIN
- CAS No.：587-63-3
- 分子式：C14H16O3
- 分子量：232.27500
- 精确分子量：232.11000
- PSA：35.53000
- InChI：InChI=1/C14H16O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3/t12-/m0/s1
- 分子结构式：
物化性质
- 外观与性状：
- 白色粉末
- 密度：
- 1.12 g/cm3
- 熔点：
- 56-60ºC
- 沸点：
- 413.6ºC at 760 mmHg
- 闪点：
- 175.6ºC
- 折射率：
- 1.544
安全信息
- 外观与性状：
- 白色粉末
- 密度：
- 1.12 g/cm3
- 熔点：
- 56-60ºC
- 沸点：
- 413.6ºC at 760 mmHg
- 闪点：
- 175.6ºC
- 折射率：
- 1.544
毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- UQ0517700
- CHEMICAL NAME :
- 2H-Pyran-2-one, 5,6-dihydro-4-methoxy-6-phenethyl-
- CAS REGISTRY NUMBER :
- 587-63-3
- LAST UPDATED :
- 199206
- DATA ITEMS CITED :
- 6
- MOLECULAR FORMULA :
- C14-H16-O3
- MOLECULAR WEIGHT :
- 232.30
- WISWESSER LINE NOTATION :
- T6OV CUTJ DO1 F1U1R
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 920 mg/kg
- TOXIC EFFECTS :
- Behavioral - somnolence (general depressed activity) Behavioral - ataxia 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: 138,505,1962
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 325 mg/kg
- TOXIC EFFECTS :
- Behavioral - somnolence (general depressed activity) Behavioral - ataxia 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: 138,505,1962
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 53 mg/kg
- TOXIC EFFECTS :
- Behavioral - anticonvulsant
- 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: 177,261,1969
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Mammal - dog
- DOSE/DURATION :
- >200 mg/kg
- TOXIC EFFECTS :
- Behavioral - muscle weakness Behavioral - muscle contraction or spasticity Gastrointestinal - nausea or vomiting
- 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: 138,505,1962
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Mammal - cat
- DOSE/DURATION :
- >250 mg/kg
- TOXIC EFFECTS :
- Behavioral - muscle weakness Behavioral - muscle contraction or spasticity Gastrointestinal - nausea or vomiting
- 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: 138,505,1962
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - rabbit
- DOSE/DURATION :
- 350 mg/kg
- TOXIC EFFECTS :
- Behavioral - somnolence (general depressed activity) Behavioral - muscle contraction or spasticity 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: 138,505,1962
分子结构与计算化学数据
计算化学数据
1.疏水参数计算参考值（XlogP）:2.8
2.氢键供体数量:0
3.氢键受体数量:3
4.可旋转化学键数量:4
5.互变异构体数量:无
6.拓扑分子极性表面积:35.5
7.重原子数量:17
8.表面电荷:0
9.复杂度:290
10.同位素原子数量:0
11.确定原子立构中心数量:0
12.不确定原子立构中心数量:1
13.确定化学键立构中心数量:0
14.不确定化学键立构中心数量:0
15.共价键单元数量:1
