42864-78-8

• 常用中文名：盐酸贝凡洛尔
• 常用英文名：Bevantolol hydrochloride
• CAS号：42864-78-8
• 分子式：C₂₀H₂₈ClNO₄
• 分子量：381.894
• 相关类别： 信号通路 G 蛋白偶联受体/G 蛋白 肾上腺素能受体
• 发布时间：2018-09-08 18:04:06
• 更新时间：2024-01-04 15:53:00
• Bevantolol hydrochloride 是一种选择性的 β1/α1-肾上腺素受体 (β1/α1-adrenergic receptor) 拮抗剂,在大鼠大脑皮层中的 pKi 值分别为 7.83、6.9。Bevantolol hydrochloride 是有效的 Ca2+ 拮抗剂。

名称

• 中文名: 盐酸贝凡洛尔
• 英文名: bevantolol hydrochloride
• 中文别名: 1-[[2-(3,4-二甲氧苯基)乙基]氨基]-3-(3-甲基苯氧基)-2-丙醇盐酸盐
• 英文别名: 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(3-methylphenoxy)propan-2-ol,hydrochloride; UNII:4VB9HU07BC; (±)-1-((3,4-Dimethoxyphenethyl)amino)-3-(m-tolyloxy)-2-propanol Hydrochloride; Bevantolol Hydrochloride; (±)-1-((2-(3,4-Dimethoxyphenyl)ethyl)amino)-3-(3-methylphenoxy)-2-propanol Hydrochloride; 1-{[2-(3,4-Dimethoxyphenyl)ethyl]amino}-3-(3-methylphenoxy)-2-propanol hydrochloride (1:1); 1-{[2-(3,4-Dimethoxyphenyl)ethyl]amino}-3-(3-methylphenoxy)propan-2-ol hydrochloride (1:1); 2-Propanol, 1-[[2-(3,4-dimethoxyphenyl)ethyl]amino]-3-(3-methylphenoxy)-, hydrochloride (1:1)

物化性质

• 沸点: 518.3°C
• 分子式: C₂₀H₂₈ClNO₄
• 分子量: 381.894
• 精确质量: 381.170685
• PSA: 59.95000
• LogP: 3.77710
• 储存条件: 室温，干燥
• 分子结构:

  1、 摩尔折射率：97.72

  2、 摩尔体积（cm³/mol）：313.2

  3、 等张比容（90.2K）：774.1

  4、 表面张力（dyne/cm）：37.3

  5、 极化率（10-24cm3）：38.74

• 计算化学:

  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:5

  4.可旋转化学键数量:10

  5.互变异构体数量:无

  6.拓扑分子极性表面积60

  7.重原子数量:26

  8.表面电荷:0

  9.复杂度:355

  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

生物活性

• 描述: Bevantolol hydrochloride 是一种选择性的 β1/α1-肾上腺素受体 (β1/α1-adrenergic receptor) 拮抗剂,在大鼠大脑皮层中的 pKi 值分别为 7.83、6.9。Bevantolol hydrochloride 是有效的 Ca2+ 拮抗剂。
• 相关类别:
  信号通路 >> 跨膜转运 >> 钙通道
  信号通路 >> G 蛋白偶联受体/G 蛋白 >> 肾上腺素能受体
  研究领域 >> 代谢疾病
  研究领域 >> 神经疾病
• 靶点:

  pKi: 7.83 (β1-adrenergic receptor), 6.9 (α1-adrenergic receptor), 6.23 (β2-adrenergic receptor) and Ca2+[1][2]

• 体外研究: 盐酸贝伐洛尔对β2肾上腺素能受体的pKi为6.23[1]。
• 体内研究: 盐酸贝万托洛尔(200mg/kg；口服,6周)可显著降低β1肾上腺素受体mRNA的表达水平[2]。动物模型：雄性Wistar大鼠体重250-300g[2]剂量：200mg/kg给药：PO,给药6周,结果：β1肾上腺素能受体mRNA表达水平显著降低。
• 参考文献:

  [1]. M Takita, et al. Selectivity of Bevantolol Hydrochloride Towards Alpha- And Beta-Adrenoceptor Subtypes in Rat Cerebral Cortex. Jpn J Pharmacol. 1992 Feb;58(2):193-6.

  [2]. Takahiro Horinouchi, et al. Different Changes of Plasma Membrane Beta-Adrenoceptors in Rat Heart After Chronic Administration of Propranolol, Atenolol and Bevantolol. Life Sci. 2007 Jul 12;81(5):399-404.

毒性和生态

CHEMICAL IDENTIFICATION RTECS NUMBER : UB2709000 CHEMICAL NAME : 2-Propanol, 1-((3,4-dimethoxyphenethyl)amino)-3-(m-tolyloxy)-, monohydrochloride CAS REGISTRY NUMBER : 42864-78-8 LAST UPDATED : 199612 DATA ITEMS CITED : 6 MOLECULAR FORMULA : C20-H27-N-O4.Cl-H MOLECULAR WEIGHT : 381.94 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 : 460 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: 26,364,1995 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Intraperitoneal SPECIES OBSERVED : Rodent - rat DOSE/DURATION : 130 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: 26,364,1995 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Intravenous SPECIES OBSERVED : Rodent - rat DOSE/DURATION : 25100 ug/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: 26,364,1995 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 419 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : NCDREP New Cardiovascular Drugs. (Raven Press, 1185 Ave. of the Americas, New York, NY 10036) 1985- Volume(issue)/page/year: 3,85,1985 ** OTHER MULTIPLE DOSE TOXICITY DATA ** TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Mammal - dog DOSE/DURATION : 16200 mg/kg/52W-C TOXIC EFFECTS : Behavioral - somnolence (general depressed activity) Behavioral - convulsions or effect on seizure threshold Gastrointestinal - hypermotility, diarrhea REFERENCE : KSRNAM Kiso to Rinsho. Clinical Report. (Yubunsha Co., Ltd., 1-5, Kanda Suda-Cho, Chiyoda-ku, KS Bldg., Tokyo 101, Japan) V.1- 1960- Volume(issue)/page/year: 25,3937,1991 TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Mammal - dog DOSE/DURATION : 2730 mg/kg/13W-C TOXIC EFFECTS : Cardiac - EKG changes not diagnostic of specified effects Kidney, Ureter, Bladder - hematuria Blood - changes in serum composition (e.g. TP, bilirubin, cholesterol) REFERENCE : KSRNAM Kiso to Rinsho. Clinical Report. (Yubunsha Co., Ltd., 1-5, Kanda Suda-Cho, Chiyoda-ku, KS Bldg., Tokyo 101, Japan) V.1- 1960- Volume(issue)/page/year: 25,3905,1991

安全

• 危害码 (欧洲): Xi
• 海关编码: 2922299090

合成路线

2186-25-6 120-20-7 ~% 42864-78-8

文献：Bredikhina, Zemfira A.; Zakharychev, Dmitry V.; Gubaidullin, Aidar T.; Bredikhin, Alexander A. Journal of Molecular Structure, 2009 , vol. 936, # 1-3 p. 171 - 176

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海关

海关编码	2922299090
中文概述	2922299090. 其他氨基(萘酚、酚)及醚、酯〔包括它们的盐, 但含有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
Summary	2922299090. other amino-naphthols and other amino-phenols, 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%