N-(2-aminoethyl)-4-chlorobenzamide hydrochloride

• ChemBase编号: 105304
• 分子式: C9H12Cl2N2O
• 平均质量: 235.11038
• 单一同位素质量: 234.03266837
• SMILES: Cl.NCCNC(=O)c1ccc(Cl)cc1
• Canonical SMILES: NCCNC(=O)c1ccc(cc1)Cl.Cl
• InChI: InChI=1S/C9H11ClN2O.ClH/c10-8-3-1-7(2-4-8)9(13)12-6-5-11;/h1-4H,5-6,11H2,(H,12,13);1H
• InChIKey: ARUMZUNJBHSOQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-aminoethyl)-4-chlorobenzamide hydrochloride
• IUPAC传统名: N-(2-aminoethyl)-4-chlorobenzamide hydrochloride
• 别名: Ro 16-6491; N-(2-AMINOETHYL)-4-CHLOROBENZAMIDE HYDROCHLORIDE; N-(2-Aminoethyl)-4-chlorobenzamide hydrochloride; Ro 16-6491 hydrochloride

登记号

• CAS号: 94319-79-6
• MDL号: MFCD00078595
• PubChem SID: 162092095
• PubChem CID: 5702251

理论计算性质

• Acid pKa: 14.732757
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -2.0871158
• LogD (pH = 7.4): -0.8931623
• Log P: 0.854623
• 摩尔折射率: 52.7877 cm^3
• 极化性: 20.251476 Å^3
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: H2O: soluble; Methanol; Water
• 外观: white solid; White Solid
• 熔点: 209-210°C; 210 - 212°C; 216-217°C
• 疏水性(logP): 1.289

安全信息

• 保存条件: Refrigerator; Room Temperature (15-30°C)
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

药理学性质

• 相关基因信息: human ... MAOB(4129)

产品相关信息

• 纯度: 95%
• 成盐信息: HCl

详细说明

MP Biomedicals - 02159707

Hydrochloride
A monoamine oxidase- β inhibitor.

Sigma Aldrich - R106

Biochem/physiol Actions
Selective, reversible, orally-active MAO-B inhibitor which is devoid of indirect sympathomimetic activity.

Toronto Research Chemicals - A608840

A competitive, time-dependent reversible inhibitor of monamine oxidase-B (MAO-B) is also an analogue of N-(2-Aminoethyl)benzamide.

参考文献

• MacInnes, N., et al.: Brit. J. Pharmacol., 135, 1227 (2002)
• Kitamura, Y., et al.: J. Pharmacol. Sci., 92, 137 (2002)