盐酸倍他洛尔

盐酸倍他洛尔 基本信息
CAS号 63659-19-8 分子式 C18H30ClNO3
分子量 343.88900 精确质量 　343.19100
PSA 　50.72000 LogP 　3.58630
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目录
基本信息 物化性质 安全信息 合成路线 毒性 海关数据 结构与计算数据 上下游

基本信息 展开↓

CAS号：
63659-19-8
3D弹球模型：
立即前往扯扯看
分子式：
C18H30ClNO3
分子量：
343.88900
中文名称：
盐酸倍他洛尔
英文名称：
betaxolol hydrochloride
中文别名：
盐酸倍他洛尔;
1-[4-[2-(环丙基甲氧基)乙基]苯氧基]-3-[(1-甲基乙基)氨基]-2-丙醇盐酸盐;
尼索地平
英文别名：
betaxolol hydrochloride;
Betaxolol hydrochloride;
1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol,hydrochloride
精确分子量/精确质量：
343.19100
极性分子表面积/PSA：
50.72000
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。
贝尔斯坦号/MDL：
MFCD00242959
EINECS：
264-384-3
PubChem：
24278274
InChI：
InChI=1/C18H29NO3.ClH/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16;/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3;1H

物化性质展开↓

外观与性状：
固体
沸点：
448ºC at 760 mmHg
闪点：
224.7ºC
存储条件/存储方法：

存放在密封容器内，并放在阴凉，干燥处。储存的地方必须远离氧化剂。

稳定性相关：

远离氧化物。

其它信息：

1.       性状：白色固体。

2.       密度（g/mL,25/4℃）：未确定

3.       相对蒸汽密度（g/mL,空气=1）：未确定

4.       熔点（ºC）：未确定

5.       沸点（ºC,常压）：未确定

6.       沸点（ºC,5.2kPa）：未确定

7.       折射率：未确定

8.       闪点（ºC）：未确定

9.       比旋光度（º）：未确定

10.    自燃点或引燃温度（ºC）：未确定

11.    蒸气压（kPa,25ºC）：未确定

12.    饱和蒸气压（kPa,60ºC）：未确定

13.    燃烧热（KJ/mol）：未确定

14.    临界温度（ºC）：未确定

15.    临界压力（KPa）：未确定

16.    油水（辛醇/水）分配系数的对数值：未确定

17.    爆炸上限（%,V/V）：未确定

18.    爆炸下限（%,V/V）：未确定

19.    溶解性：未确定。

安全信息展开↓

海关代码：
2922199090
WGK_Germany：
3
德国有关水污染物质的分类清单
危险类别码：
R22
RTECS号：
UA9823000
危险标志：
Xn:Harmful;

合成路线查看所有的合成路线

  • 63659-18-7

    倍他索洛尔

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  • 63659-19-8

    盐酸倍他洛尔

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
UA9823000
CHEMICAL NAME :
2-Propanol, 1-(4-(2-(cyclopropylmethoxy)ethyl)phenoxy)-3-((1-meth ylethyl)amino)-, hydrochloride
CAS REGISTRY NUMBER :
63659-19-8
LAST UPDATED :
199612
DATA ITEMS CITED :
19
MOLECULAR FORMULA :
C18-H29-N-O3.Cl-H
MOLECULAR WEIGHT :
343.94
WISWESSER LINE NOTATION :
L3TJ A1O2R DO1YQ1MY1&1 &GH

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
998 mg/kg
TOXIC EFFECTS :
Behavioral - tremor Behavioral - ataxia Nutritional and Gross Metabolic - body temperature decrease
REFERENCE :
YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972- Volume(issue)/page/year: 18(Suppl 7),S1621,1990
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
389 mg/kg
TOXIC EFFECTS :
Behavioral - convulsions or effect on seizure threshold Lungs, Thorax, or Respiration - dyspnea Skin and Appendages - hair
REFERENCE :
YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972- Volume(issue)/page/year: 18(Suppl 7),S1621,1990
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
27400 ug/kg
TOXIC EFFECTS :
Sense Organs and Special Senses (Eye) - effect, not otherwise specified Behavioral - tremor Behavioral - convulsions or effect on seizure threshold
REFERENCE :
YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972- Volume(issue)/page/year: 18(Suppl 7),S1621,1990
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
48 mg/kg
TOXIC EFFECTS :
Behavioral - tremor Behavioral - convulsions or effect on seizure threshold Behavioral - changes in motor activity (specific assay)
REFERENCE :
LMSED6 L.E.R.S. Monograph Series. Laboratories d'Etudes et de Recherches Synthelabo Monograph Series. (Raven Press, 1185 Ave. of the Americas, New York, NY 10036) V.1- 1983- Volume(issue)/page/year: 1,43,1983
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
332 mg/kg
TOXIC EFFECTS :
Behavioral - convulsions or effect on seizure threshold Lungs, Thorax, or Respiration - dyspnea Skin and Appendages - hair
REFERENCE :
YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972- Volume(issue)/page/year: 18(Suppl 7),S1621,1990
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
37 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
USXXAM United States Patent Document. (U.S. Patent Office, Box 9, Washington, DC 20231) Volume(issue)/page/year: #4252984
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Mammal - dog
DOSE/DURATION :
30 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
IYKEDH Iyakuhin Kenkyu. Study of Medical Supplies. (Nippon Koteisho Kyokai, 12-15, 2-chome, Shibuya, Shibuya-ku, Tokyo 150, Japan) V.1- 1970- Volume(issue)/page/year: 25,815,1994 ** OTHER MULTIPLE DOSE TOXICITY DATA **
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
72800 mg/kg/26W-I
TOXIC EFFECTS :
Liver - changes in liver weight Endocrine - changes in spleen weight Related to Chronic Data - death
REFERENCE :
LMSED6 L.E.R.S. Monograph Series. Laboratories d'Etudes et de Recherches Synthelabo Monograph Series. (Raven Press, 1185 Ave. of the Americas, New York, NY 10036) V.1- 1983- Volume(issue)/page/year: 1,43,1983
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
7840 mg/kg/4W-I
TOXIC EFFECTS :
Gastrointestinal - changes in structure or function of salivary glands
REFERENCE :
LMSED6 L.E.R.S. Monograph Series. Laboratories d'Etudes et de Recherches Synthelabo Monograph Series. (Raven Press, 1185 Ave. of the Americas, New York, NY 10036) V.1- 1983- Volume(issue)/page/year: 1,43,1983
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Mammal - dog
DOSE/DURATION :
7300 mg/kg/1Y-I
TOXIC EFFECTS :
Kidney, Ureter, Bladder - other changes in urine composition
REFERENCE :
YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972- Volume(issue)/page/year: 18(Suppl 7),S1689,1990
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Mammal - dog
DOSE/DURATION :
7280 mg/kg/52W-I
TOXIC EFFECTS :
Sense Organs and Special Senses (Eye) - effect, not otherwise specified
REFERENCE :
LMSED6 L.E.R.S. Monograph Series. Laboratories d'Etudes et de Recherches Synthelabo Monograph Series. (Raven Press, 1185 Ave. of the Americas, New York, NY 10036) V.1- 1983- Volume(issue)/page/year: 1,43,1983
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Mammal - dog
DOSE/DURATION :
168 mg/kg/4W-I
TOXIC EFFECTS :
Cardiac - pulse rate
REFERENCE :
LMSED6 L.E.R.S. Monograph Series. Laboratories d'Etudes et de Recherches Synthelabo Monograph Series. (Raven Press, 1185 Ave. of the Americas, New York, NY 10036) V.1- 1983- Volume(issue)/page/year: 1,43,1983 ** REPRODUCTIVE DATA **
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
30464 mg/kg
SEX/DURATION :
multigeneration
TOXIC EFFECTS :
Reproductive - Fertility - post-implantation mortality (e.g. dead and/or resorbed implants per total number of implants) Reproductive - Fertility - litter size (e.g. # fetuses per litter; measured before birth) Reproductive - Effects on Embryo or Fetus - fetotoxicity (except death, e.g., stunted fetus)
REFERENCE :
YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972- Volume(issue)/page/year: 18(Suppl 7),S1703,1990
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
30464 mg/kg
SEX/DURATION :
multigeneration
TOXIC EFFECTS :
Reproductive - Effects on Embryo or Fetus - fetal death Reproductive - Effects on Newborn - growth statistics (e.g.%, reduced weight gain) Reproductive - Effects on Newborn - delayed effects
REFERENCE :
YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972- Volume(issue)/page/year: 18(Suppl 7),S1703,1990
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
5200 mg/kg
SEX/DURATION :
female 17-21 day(s) after conception lactating female 21 day(s) post-birth
TOXIC EFFECTS :
Reproductive - Effects on Newborn - stillbirth Reproductive - Effects on Newborn - viability index (e.g., # alive at day 4 per # born alive) Reproductive - Effects on Newborn - physical
REFERENCE :
YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972- Volume(issue)/page/year: 18(Suppl 7),S1753,1990
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
5200 mg/kg
SEX/DURATION :
female 17-21 day(s) after conception lactating female 21 day(s) post-birth
TOXIC EFFECTS :
Reproductive - Effects on Newborn - viability index (e.g., # alive at day 4 per # born alive) Reproductive - Effects on Newborn - physical Reproductive - Effects on Newborn - delayed effects
REFERENCE :
YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972- Volume(issue)/page/year: 18(Suppl 7),S1753,1990
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Subcutaneous
DOSE :
50 mg/kg
SEX/DURATION :
female 7-16 day(s) after conception
TOXIC EFFECTS :
Reproductive - Effects on Newborn - other neonatal measures or effects Reproductive - Effects on Newborn - biochemical and metabolic
REFERENCE :
AIPBE4 Archives Internationalos de Physiologie, de Biochimie et de Biophysique. (Vaillant-Carmanne, s.a., Zeven Puttenstraat 20, 3690 Zutendaal, Belgium) V.99- 1991- Volume(issue)/page/year: 100,355,1992
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
468 mg/kg
SEX/DURATION :
female 6-18 day(s) after conception
TOXIC EFFECTS :
Reproductive - Fertility - post-implantation mortality (e.g. dead and/or resorbed implants per total number of implants)
REFERENCE :
LMSED6 L.E.R.S. Monograph Series. Laboratories d'Etudes et de Recherches Synthelabo Monograph Series. (Raven Press, 1185 Ave. of the Americas, New York, NY 10036) V.1- 1983- Volume(issue)/page/year: 1,43,1983
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
468 mg/kg
SEX/DURATION :
female 6-18 day(s) after conception
TOXIC EFFECTS :
Reproductive - Fertility - pre-implantation mortality (e.g. reduction in number of implants per female; total number of implants per corpora lutea) Reproductive - Fertility - post-implantation mortality (e.g. dead and/or resorbed implants per total number of implants)
REFERENCE :
YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972- Volume(issue)/page/year: 18(Suppl 7),S1741,1990

海关数据查看详细

中国海关编码：2922199090

概述：
2922199090. 其他氨基醇及其醚，酯和它们的盐（但含一种以上含氧基的除外）. 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:30.0%
申报要素：
品名, 成分含量, 用途, 乙醇胺及其盐应报明色度, 乙醇胺及其盐应报明包装
摘要/Summary：
2922199090. other amino-alcohols, other than those containing more than one kind of oxygen function, their ethers and esters; salts thereof. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:30.0%

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：88.91

2、   摩尔体积（m3/mol）：287.9

3、   等张比容（90.2K）：730.8

4、   表面张力（dyne/cm）：41.4

5、   极化率（10-24cm3）：35.24

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:3

3.氢键受体数量:4

4.可旋转化学键数量:11

5.互变异构体数量:无

6.拓扑分子极性表面积50.7

7.重原子数量:23

8.表面电荷:0

9.复杂度:286

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:2

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    倍他索洛尔

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