(S)-4-[1-羟基-2-(甲基氨基)乙基]邻苯二酚

(S)-4-[1-羟基-2-(甲基氨基)乙基]邻苯二酚 基本信息
CAS号 150-05-0 分子式 C9H13NO3
分子量 183.20400 精确质量 　183.09000
PSA 　72.72000 LogP 　0.74150
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等价的CAS号：

51-43-4,150-05-0,329-65-7,6912-68-1
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目录
基本信息 物化性质 合成路线 毒性 结构与计算数据 上下游

基本信息 展开↓

CAS号：
150-05-0
3D弹球模型：
立即前往扯扯看
分子式：
C9H13NO3
分子量：
183.20400
中文名称：
(S)-4-[1-羟基-2-(甲基氨基)乙基]邻苯二酚
英文名称：
(S)-adrenaline
中文别名：
(S)-4-[1-羟基-2-(甲基氨基)乙基]邻苯二酚
英文别名：
(S)-adrenaline;
(+)-epinephrine;
4-[(1S)-1-Hydroxy-2-(methylamino)ethyl]-1,2-benzenediol;
(3,4-dihydroxyphenyl)-1-hydroxy-2-methylaminoethan
精确分子量/精确质量：
183.09000
极性分子表面积/PSA：
72.72000
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：
205-752-5
PubChem：
24850539
InChI：
The Key: UCTWMZQNUQWSLP-SECBINFHSA-N

物化性质展开↓

密度：
1.283g/cm3
沸点：
413.1ºC at 760mmHg
闪点：
207.9ºC
折射率：
1.607
蒸汽压：
1.45E-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
稳定性相关：

受热较易燃; 燃烧释放有毒氮氧化物烟雾; 药物副作用: 接触皮炎,短期内可消失。

合成路线查看所有的合成路线

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    (S)-4-[1-羟基-2-(甲基氨基)乙基]邻苯二酚

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
DO2800000
CHEMICAL NAME :
Benzyl alcohol, 3,4-dihydroxy-alpha-((methylamino)methyl)-, (+)-
CAS REGISTRY NUMBER :
150-05-0
BEILSTEIN REFERENCE NO. :
2938799
LAST UPDATED :
199612
DATA ITEMS CITED :
12
MOLECULAR FORMULA :
C9-H13-N-O3
MOLECULAR WEIGHT :
183.23
WISWESSER LINE NOTATION :
QR BQ DYQ1M1 -D

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
80 mg/kg
TOXIC EFFECTS :
Behavioral - muscle weakness Lungs, Thorax, or Respiration - acute pulmonary edema Lungs, Thorax, or Respiration - dyspnea
REFERENCE :
JPHYA7 Journal of Physiology. (Cambridge Univ. Press, 32 E. 57th St., New York, NY 10022) V.1- 1878- Volume(issue)/page/year: 38,259,1909
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
800 ug/kg
TOXIC EFFECTS :
Behavioral - somnolence (general depressed activity) Behavioral - muscle weakness Lungs, Thorax, or Respiration - dyspnea
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: 95,502,1949
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
22530 ug/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
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: 202,658,1943
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
38 mg/kg
TOXIC EFFECTS :
Lungs, Thorax, or Respiration - acute pulmonary edema Lungs, Thorax, or Respiration - other changes Kidney, Ureter, Bladder - inflammation, necrosis, or scarring of bladder
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: 95,502,1949
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Mammal - dog
DOSE/DURATION :
5 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
HBAMAK "Abdernalden's Handbuch der Biologischen Arbeitsmethoden." (Leipzig, Ger. Dem. Rep.) Volume(issue)/page/year: 4,1294,1935
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Mammal - dog
DOSE/DURATION :
1 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
HBAMAK "Abdernalden's Handbuch der Biologischen Arbeitsmethoden." (Leipzig, Ger. Dem. Rep.) Volume(issue)/page/year: 4,1294,1935
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Mammal - cat
DOSE/DURATION :
500 ug/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
HBAMAK "Abdernalden's Handbuch der Biologischen Arbeitsmethoden." (Leipzig, Ger. Dem. Rep.) Volume(issue)/page/year: 4,1294,1935
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
10 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
HBAMAK "Abdernalden's Handbuch der Biologischen Arbeitsmethoden." (Leipzig, Ger. Dem. Rep.) Volume(issue)/page/year: 4,1294,1935
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
50 ug/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
HBAMAK "Abdernalden's Handbuch der Biologischen Arbeitsmethoden." (Leipzig, Ger. Dem. Rep.) Volume(issue)/page/year: 4,1294,1935
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - guinea pig
DOSE/DURATION :
1 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
HBAMAK "Abdernalden's Handbuch der Biologischen Arbeitsmethoden." (Leipzig, Ger. Dem. Rep.) Volume(issue)/page/year: 4,1294,1935
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Amphibian - frog
DOSE/DURATION :
5 gm/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
HBAMAK "Abdernalden's Handbuch der Biologischen Arbeitsmethoden." (Leipzig, Ger. Dem. Rep.) Volume(issue)/page/year: 4,1294,1935 *** REVIEWS *** TOXICOLOGY REVIEW CHREAY Chemical Reviews. (American Chemical Soc., Distribution Office Dept. 223, POB 57136, West End Stn., Washington, DC 20037) V.1- 1924- Volume(issue)/page/year: 9,389,1931
毒理学数据：

静脉-大鼠 LD50: 0.8 毫克/公斤；静脉-小鼠 LD50：38 毫克/公斤。

分子结构与计算化学数据展开↓

分子结构数据

1、  摩尔折射率：49.33

2、  摩尔体积（cm3/mol）：142.6

3、  等张比容（90.2K）：397.0

4、  表面张力（dyne/cm）：59.9

5、  极化率（10-24cm3）：19.55

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:4

3.氢键受体数量:4

4.可旋转化学键数量:3

5.互变异构体数量:10

6.拓扑分子极性表面积72.7

7.重原子数量:13

8.表面电荷:0

9.复杂度:154

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

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