海洛因

海洛因 基本信息
CAS号 561-27-3 分子式 C21H23NO5
分子量 369.41100 精确质量 　369.15800
PSA 　65.07000 LogP 　1.92650

等价的CAS号：

561-27-3,13396-04-8,65166-00-9,98673-60-0
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目录
基本信息 物化性质 安全信息 合成路线 毒性 结构与计算数据 上下游

基本信息 展开↓

CAS号：
561-27-3
3D弹球模型：
立即前往扯扯看
分子式：
C21H23NO5
分子量：
369.41100
中文名称：
海洛因
英文名称：
heroin
中文别名：
海洛因;
二乙醯嗎啡;
二醋吗啡;
O,O-二乙醯嗎啡
英文别名：
heroin;
3,6-Diacetylmorphine;
Preza;
Morphine diacetate;
Morphacetin;
3,6-O-diacetyl-morphine;
7,8-didehydro-4,5-epoxy-17-methylmorphinan-3,6-diyl diacetate;
HEROIN;
Smack;
Diamorphine;
Diacetylmorphine;
Diaphorm;
[(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-yl] acetate;
Acetomorphine;
Acetomorphin
精确分子量/精确质量：
369.15800
极性分子表面积/PSA：
65.07000
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：
209-217-7
InChI：
The Key: GVGLGOZIDCSQPN-NDVPCOTPSA-N

物化性质展开↓

密度：
1.34g/cm3
熔点：
173ºC
沸点：
492.9ºC at 760mmHg
闪点：
251.9ºC
折射率：
1.629
存储条件/存储方法：
库房通风低温干燥,与氧化剂,食品分开储运

安全信息展开↓

包装等级：
II
风险类别：
6.1(a)
WGK_Germany：
3
德国有关水污染物质的分类清单
危险类别码：
26/27/28
安全说明：
22-36/37/39-45

合成路线查看所有的合成路线

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毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
QC8050000
CHEMICAL NAME :
Morphinan-3,6-alpha-diol, 7,8-didehydro-4,5-alpha-epoxy-17-methyl-, diacetate (ester)
CAS REGISTRY NUMBER :
561-27-3
LAST UPDATED :
199201
DATA ITEMS CITED :
21
MOLECULAR FORMULA :
C21-H23-N-O5
MOLECULAR WEIGHT :
369.45
WISWESSER LINE NOTATION :
T B6566 B6/CO 4ABBC R BX HO PN DU GHT&&TTJ FOV1 JOV1 P1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
22500 ug/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
262 mg/kg
TOXIC EFFECTS :
Behavioral - changes in motor activity (specific assay)
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
21798 ug/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intracerebral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
137 ug/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Mammal - dog
DOSE/DURATION :
25 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Mammal - cat
DOSE/DURATION :
20 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - guinea pig
DOSE/DURATION :
400 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Subcutaneous
DOSE :
10800 ug/kg
SEX/DURATION :
female 1-39 week(s) after conception
TOXIC EFFECTS :
Reproductive - Effects on Newborn - drug dependence
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Intravenous
DOSE :
32 mg/kg
SEX/DURATION :
female 1-39 week(s) after conception
TOXIC EFFECTS :
Reproductive - Effects on Newborn - drug dependence
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Intraperitoneal
DOSE :
240 mg/kg
SEX/DURATION :
female 5 day(s) pre-mating - 21 day(s) post-birth
TOXIC EFFECTS :
Reproductive - Effects on Newborn - growth statistics (e.g.%, reduced weight gain) Reproductive - Effects on Newborn - behavioral
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Intraperitoneal
DOSE :
81 mg/kg
SEX/DURATION :
female 5 day(s) pre-mating female 1-22 day(s) after conception
TOXIC EFFECTS :
Reproductive - Effects on Newborn - stillbirth Reproductive - Effects on Newborn - live birth index (measured after birth)
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Intraperitoneal
DOSE :
144 mg/kg
SEX/DURATION :
female 5 day(s) pre-mating - 21 day(s) post-birth
TOXIC EFFECTS :
Reproductive - Effects on Newborn - growth statistics (e.g.%, reduced weight gain)
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Subcutaneous
DOSE :
48 mg/kg
SEX/DURATION :
female 5 day(s) pre-mating - 21 day(s) post-birth
TOXIC EFFECTS :
Reproductive - Effects on Newborn - growth statistics (e.g.%, reduced weight gain)
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Subcutaneous
DOSE :
67500 ug/kg
SEX/DURATION :
female 5 day(s) pre-mating female 1-22 day(s) after conception
TOXIC EFFECTS :
Reproductive - Effects on Newborn - stillbirth
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Intravenous
DOSE :
9 mg/kg
SEX/DURATION :
female 24-26 day(s) after conception
TOXIC EFFECTS :
Reproductive - Effects on Embryo or Fetus - fetotoxicity (except death, e.g., stunted fetus)
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Subcutaneous
DOSE :
254 mg/kg
SEX/DURATION :
female 8-9 day(s) after conception
TOXIC EFFECTS :
Reproductive - Effects on Newborn - growth statistics (e.g.%, reduced weight gain)
TYPE OF TEST :
Cytogenetic analysis

MUTATION DATA

TEST SYSTEM :
Primate - monkey
DOSE/DURATION :
141 mg/kg/26W (Intermittent)
REFERENCE :
MUREAV Mutation Research. (Elsevier Science Pub. B.V., POB 211, 1000 AE Amsterdam, Netherlands) V.1- 1964- Volume(issue)/page/year: 118,77,1983 *** REVIEWS *** TOXICOLOGY REVIEW CLCHAU Clinical Chemistry (Winston-Salem, NC). (American Assoc. for Clinical Chemistry, 1725 K St., NW, Washington, DC 20006) V.1- 1955- Volume(issue)/page/year: 19,361,1973 TOXICOLOGY REVIEW FNSCA6 Forensic Science. (Lausanne, Switzerland) V.1-11, 1972-78. For pub lisher information, see FSINDR. Volume(issue)/page/year: 2,67,1973 TOXICOLOGY REVIEW JAMAAP JAMA, Journal of the American Medical Association. (AMA, 535 N. Dearborn St., Chicago, IL 60610) V.1- 1883- Volume(issue)/page/year: 235,1121,1976

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）:无

2.氢键供体数量:0

3.氢键受体数量:6

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:65.1

7.重原子数量:27

8.表面电荷:0

9.复杂度:692

10.同位素原子数量:0

11.确定原子立构中心数量:5

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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