3-(morpholin-4-ylmethyl)benzoic acid hydrochloride

• ChemBase编号: 101232
• 分子式: C12H16ClNO3
• 平均质量: 257.71334
• 单一同位素质量: 257.08187106
• SMILES: C(=O)(c1cc(CN2CCOCC2)ccc1)O.Cl
• Canonical SMILES: OC(=O)c1cccc(c1)CN1CCOCC1.Cl
• InChI: InChI=1S/C12H15NO3.ClH/c14-12(15)11-3-1-2-10(8-11)9-13-4-6-16-7-5-13;/h1-3,8H,4-7,9H2,(H,14,15);1H
• InChIKey: UOMMCPQFAXOMMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(morpholin-4-ylmethyl)benzoic acid hydrochloride
• IUPAC传统名: 3-(morpholin-4-ylmethyl)benzoic acid hydrochloride
• 别名: 3-(morpholin-4-ylmethyl)benzoic acid hydrochloride hydrate; 3-(morpholin-4-ylmethyl)benzoic acid hydrochloride

登记号

• CAS号: 137605-80-2
• MDL号: MFCD09064949; MFCD07772833
• PubChem SID: 162087258
• PubChem CID: 24229486

理论计算性质

• Acid pKa: 3.4875665
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1009834
• LogD (pH = 7.4): -1.6759806
• Log P: -1.0947114
• 摩尔折射率: 60.9314 cm^3
• 极化性: 23.353725 Å^3
• 极化表面积: 49.77 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

• 熔点: 248 - 250°C
• 疏水性(logP): -0.638

产品相关信息

• 纯度: 95%; 97%