二氢可待因酮
- 中文名称:
- 二氢可待因酮
- 中文别名:
- 二氢可待因酮
- 英文名称:
- HYDROCODONE
- 英文别名:
- hydrocodone;
7,8-dihydrocodeinone;
Hydrocodonum;
Codinovo;
Hydrocodon;
Dicodid;
Hydrocone;
Bekadid;
hidrocodona;
(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one;
Hydroconum
- CAS No.:
- 125-29-1
- 分 子 式:
-
C18H21NO3
- 分 子 量:
- 299.36
- 精确分子量:
- 299.15200
- PSA:
- 38.77000
- EINECS:
- 204-733-9
- InChI:
- The Key: LLPOLZWFYMWNKH-CMKMFDCUSA-N3
- 风险术语:
- 11-23/24/25-39/23/24/25
- SDS:
- 查看
二氢可待因酮 物化性质
- 外观与性状:
- 白色至淡黄色晶体
- 密度:
- 1.31 g/cm3
- 熔点:
- 198ºC
- 沸点:
- 461.4ºC at 760 mmHg
- 闪点:
- 232.9ºC
- 折射率:
- 1.633
- 蒸汽压:
- 1.07E-08mmHg at 25°C
二氢可待因酮 毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- QD2800000
- CHEMICAL NAME :
- Morphinan-6-one, 4,5-alpha-epoxy-3-methoxy-17-methyl-
- CAS REGISTRY NUMBER :
- 125-29-1
- BEILSTEIN REFERENCE NO. :
- 0094193
- LAST UPDATED :
- 199612
- DATA ITEMS CITED :
- 4
- MOLECULAR FORMULA :
- C18-H21-N-O3
- MOLECULAR WEIGHT :
- 299.40
- WISWESSER LINE NOTATION :
- T B6566 B6/CO 4ABBC R BX FV HO PN GHT&&TTJ JO1 P1
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Subcutaneous
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 150 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- ARZNAD Arzneimittel-Forschung. Drug Research. (Editio Cantor Verlag,
Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.) V.1- 1951-
Volume(issue)/page/year: 3,238,1953
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Subcutaneous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 86 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: 52,468,1934
- TYPE OF TEST :
- LDLo - Lowest published lethal dose
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Mammal - cat
- DOSE/DURATION :
- 9 mg/kg
- TOXIC EFFECTS :
- Behavioral - analgesia
Lungs, Thorax, or Respiration - other changes
- REFERENCE :
- AEPPAE Naunyn-Schmiedeberg's Archiv fuer Experimentelle Pathologie und
Pharmakologie. (Berlin, Ger.) V.110-253, 1925-66. For publisher
information, see NSAPCC. Volume(issue)/page/year: 194,296,1940
- TYPE OF TEST :
- LDLo - Lowest published lethal dose
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - rabbit
- DOSE/DURATION :
- 7 mg/kg
- TOXIC EFFECTS :
- Behavioral - analgesia
Lungs, Thorax, or Respiration - other changes
- REFERENCE :
- AEPPAE Naunyn-Schmiedeberg's Archiv fuer Experimentelle Pathologie und
Pharmakologie. (Berlin, Ger.) V.110-253, 1925-66. For publisher
information, see NSAPCC. Volume(issue)/page/year: 194,296,1940
二氢可待因酮 分子结构与计算化学数据
分子结构数据
1、 摩尔折射率:81.55
2、 摩尔体积(cm3/mol):228.2
3、 等张比容(90.2K):623.4
4、 表面张力(dyne/cm):55.7
5、 极化率(10-24cm3):32.32
计算化学数据
1.疏水参数计算参考值(XlogP):2.2
2.氢键供体数量:0
3.氢键受体数量:4
4.可旋转化学键数量:1
5.互变异构体数量:3
6.拓扑分子极性表面积38.8
7.重原子数量:22
8.表面电荷:0
9.复杂度:509
10.同位素原子数量:0
11.确定原子立构中心数量:4
12.不确定原子立构中心数量:0
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