4-[2-(piperidin-1-yl)ethoxy]benzoic acid hydrochloride

• ChemBase编号: 67522
• 分子式: C14H20ClNO3
• 平均质量: 285.7665
• 单一同位素质量: 285.11317119
• SMILES: C(=O)(c1ccc(cc1)OCCN1CCCCC1)O.Cl
• Canonical SMILES: OC(=O)c1ccc(cc1)OCCN1CCCCC1.Cl
• InChI: InChI=1S/C14H19NO3.ClH/c16-14(17)12-4-6-13(7-5-12)18-11-10-15-8-2-1-3-9-15;/h4-7H,1-3,8-11H2,(H,16,17);1H
• InChIKey: CMVTYSMYHSVDIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(piperidin-1-yl)ethoxy]benzoic acid hydrochloride
• IUPAC传统名: 4-[2-(piperidin-1-yl)ethoxy]benzoic acid hydrochloride
• 别名: 4-(2-(Piperidin-1-yl)ethoxy)-benzoic acid hydrochloride; 4-(2-(piperidin-1-yl)ethoxy)benzoic acid hydrochloride; 4-(2-Piperidinoethoxy)benzoic Acid Hydrochloride; 4-[2-(1-Piperidinyl)ethoxy]benzoic Acid Hydrochloride Salt

登记号

• CAS号: 84449-80-9
• MDL号: MFCD06657755
• PubChem SID: 162033257
• PubChem CID: 5743835

理论计算性质

• Acid pKa: 4.1514893
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.39756048
• LogD (pH = 7.4): -0.3938536
• Log P: -0.3869644
• 摩尔折射率: 69.9385 cm^3
• 极化性: 27.017662 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Hot Ethanol; Hot Water
• 外观: White Solid
• 熔点: 267-271°C dec.

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere
• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95+%
• 成盐信息: HCL

详细说明

Toronto Research Chemicals - P482025

An intermediate in the synthesis of Raloxifene hydrochloride.

参考文献

• Balzarini, J., et al.: Biochem. Pharmacol., 31, 3673 (1982)
• Benvenuto, J., et al.: J. Pharm. Sci., 82, 988 (1982)
• Dimmock, J., et al.: Eur. J. Med. Chem., 35, 967 (1982)