酚妥拉明

酚妥拉明 基本信息
CAS号 50-60-2 分子式 C17H19N3O
分子量 281.35200 精确质量  281.15300
PSA  47.86000 LogP  2.60480

基本信息 展开↓

CAS号:
50-60-2
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分子式:
C17H19N3O
分子量:
281.35200
中文名称:
酚妥拉明
英文名称:
phentolamine
中文别名:
酚妥拉明;
3-[[(4,5-二氢-1H-咪唑-2-基)甲基](4-甲苯基)氨基]苯酚
英文别名:
phentolamine;
3-[N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-methylanilino]phenol;
Fentolamin;
Rogitine;
Phentalamine;
Fentolamina;
Phentolaminum;
Dibasin;
Regitin;
Phenotolamine;
Regitine
精确分子量/精确质量:
281.15300
极性分子表面积/PSA:
47.86000
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:
200-053-1
InChI:
InChI=1/C17H19N3O/c1-13-5-7-15(8-6-13)20(11-14-10-18-12-19-14)16-3-2-4-17(21)9-16/h2-9,18,21H,10-12H2,1H3

物化性质展开↓

外观与性状:
白色结晶粉末
密度:
1.422 g/mL at 25 °C(lit.)
熔点:
177 - 178ºC
沸点:
62 °C20 mm Hg(lit.)
闪点:
158 °F
折射率:
n20/D 1.489(lit.)

安全信息展开↓

包装等级:
II
风险类别:
8
海关代码:
2933290090
WGK_Germany:
3
德国有关水污染物质的分类清单
安全说明:
S26-S36/37/39-S45-S8-S25

合成路线查看所有的合成路线

  • 107-15-3

    乙二胺

  • 50-60-2

    酚妥拉明

  • 61537-49-3

    对甲基间羟基二苯胺

  • +

  • 13338-49-3

    2-氯甲基咪唑啉盐酸盐

  • 50-60-2

    酚妥拉明

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
SL0700000
CHEMICAL NAME :
Phenol, 3-(((4,5-dihydro-1H-imidazol-2-yl)methyl)(4-methylphe nyl)amino)-
CAS REGISTRY NUMBER :
50-60-2
BEILSTEIN REFERENCE NO. :
0272944
LAST UPDATED :
199612
DATA ITEMS CITED :
7
MOLECULAR FORMULA :
C17-H19-N3-O
MOLECULAR WEIGHT :
281.39
WISWESSER LINE NOTATION :
T5M CN BUTJ B1NR CQ&R D1

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 :
1 gm/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
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: 112,319,1957
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
200 mg/kg
TOXIC EFFECTS :
Sense Organs and Special Senses (Eye) - ptosis Behavioral - tremor Behavioral - ataxia
REFERENCE :
ARZNAD Arzneimittel-Forschung. Drug Research. (Editio Cantor Verlag, Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.) V.1- 1951- Volume(issue)/page/year: 21,1727,1971
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
35 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
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: 105,317,1956
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
2 gm/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
CLDND* Compilation of LD50 Values of New Drugs. (J.R. MacDougal, Dept. of National Health and Welfare, Food and Drug Divisions, 35 John St., Ottawa, Ont., Canada)
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
200 mg/kg
TOXIC EFFECTS :
Peripheral Nerve and Sensation - spastic paralysis with or without sensory change Behavioral - convulsions or effect on seizure threshold
REFERENCE :
SMWOAS Schweizerische Medizinische Wochenschrift. (Schwabe & Co., Steintorst 13, 4010 Basel, Switzerland) V.50- 1920- Volume(issue)/page/year: 81,352,1951
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
28 mg/kg
TOXIC EFFECTS :
Lungs, Thorax, or Respiration - dyspnea Lungs, Thorax, or Respiration - cyanosis Lungs, Thorax, or Respiration - respiratory depression
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: 174,243,1968 ** REPRODUCTIVE DATA **
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Intravenous
DOSE :
100 ug/kg
SEX/DURATION :
female 8 day(s) after conception
TOXIC EFFECTS :
Reproductive - Maternal Effects - uterus, cervix, vagina
REFERENCE :
DPTHDL Developmental Pharmacology and Therapeutics. (S. Karger Pub., Inc., 79 Fifth Ave., New York, NY 10003) V.1- 1980- Volume(issue)/page/year: 7(Suppl 1),72,1984

海关数据查看详细

中国海关编码:2933290090

概述:
2933290090. 其他结构含非稠合咪唑环的化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:20.0%
申报要素:
品名, 成分含量, 用途, 乌洛托品请注明外观, 6-己内酰胺请注明外观, 签约日期
摘要/Summary:
2933290090. other compounds containing an unfused imidazole ring (whether or not hydrogenated) in the structure. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

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):2.6

2.氢键供体数量:2

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:3

6.拓扑分子极性表面积47.9

7.重原子数量:21

8.表面电荷:0

9.复杂度:363

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: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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