氢吗啡酮

氢吗啡酮 基本信息
CAS号 466-99-9 分子式 C17H19NO3
分子量 285.33800 精确质量  285.13600
PSA  49.77000 LogP  1.56820

等价的CAS号:

466-99-9,845-68-1

基本信息 展开↓

CAS号:
466-99-9
3D弹球模型:
立即前往扯扯看
分子式:
C17H19NO3
分子量:
285.33800
中文名称:
氢吗啡酮
英文名称:
hydromorphone
中文别名:
氢吗啡酮;
二氫嗎啡酮
英文别名:
hydromorphone;
Dihydromorphinone;
Dimorphone;
Hydromorphon;
Hidromorfona;
Dihydromorfinon;
Idromorfone;
DiMo;
Dilaudid;
Laudacon;
(4R,4aR,7aR,12bS)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one
精确分子量/精确质量:
285.13600
极性分子表面积/PSA:
49.77000
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。
EINECS:
207-383-5
InChI:
InChI=1/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,16,19H,3,5-8H2,1H3/t10-,11+,16-,17-/m0/s1

物化性质展开↓

密度:
1.4g/cm3
沸点:
475.6ºC at 760mmHg
闪点:
241.4ºC
折射率:
1.678
蒸汽压:
1.14E-09mmHg at 25°C

安全信息展开↓

包装等级:
II
风险类别:
6.1(a)
海关代码:
2939110014

合成路线查看所有的合成路线

  • 509-60-4

    双氢吗啡

  • ~95%

  • 466-99-9

    氢吗啡酮

  • 57-27-2

    吗啡

  • ~90%

  • 466-99-9

    氢吗啡酮

  • 119-61-9

    二苯甲酮

  • ~88%

  • 466-99-9

    氢吗啡酮

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
QD2500000
CHEMICAL NAME :
Morphinan-6-one, 4,5-alpha-epoxy-3-hydroxy-17-methyl-
CAS REGISTRY NUMBER :
466-99-9
LAST UPDATED :
199512
DATA ITEMS CITED :
4
MOLECULAR FORMULA :
C17-H19-N-O3
MOLECULAR WEIGHT :
285.37
WISWESSER LINE NOTATION :
T B6566 B6/CO 4ABBC R BX FV HO PN GHT&&TTJ JQ P1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Human
DOSE/DURATION :
1428 ug/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
34ZIAG "Toxicology of Drugs and Chemicals," Deichmann, W.B., New York, Academic Press, Inc., 1969 Volume(issue)/page/year: -,223,1969
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
84 mg/kg
TOXIC EFFECTS :
Behavioral - convulsions or effect on seizure threshold Behavioral - stiffness Behavioral - muscle contraction or spasticity
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 :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
104 mg/kg
TOXIC EFFECTS :
Peripheral Nerve and Sensation - local anesthetic Behavioral - altered sleep time (including change in righting reflex) Lungs, Thorax, or Respiration - respiratory depression
REFERENCE :
YKKZAJ Yakugaku Zasshi. Journal of Pharmacy. (Nippon Yakugakkai, 2-12-15 Shibuya, Shibuya-ku, Tokyo 150, Japan) No.1- 1881- Volume(issue)/page/year: 84,268,1964 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - X6130 No. of Facilities: 16 (estimated) No. of Industries: 1 No. of Occupations: 1 No. of Employees: 3537 (estimated) No. of Female Employees: 3487 (estimated)

分子结构与计算化学数据展开↓

计算化学数据


1.疏水参数计算参考值(XlogP):1.8

2.氢键供体数量:1

3.氢键受体数量:4

4.可旋转化学键数量:0

5.互变异构体数量:6

6.拓扑分子极性表面积:49.8

7.重原子数量:21

8.表面电荷:0

9.复杂度:494

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

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