4-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}benzoic acid hydrochloride

• ChemBase编号: 810392
• 分子式: C12H16ClNO3
• 平均质量: 257.71334
• 单一同位素质量: 257.08187106
• SMILES: Cl.c1(C(=O)O)ccc(cc1)CN1C[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CCN(C1)Cc1ccc(cc1)C(=O)O.Cl
• InChI: InChI=1S/C12H15NO3.ClH/c14-11-5-6-13(8-11)7-9-1-3-10(4-2-9)12(15)16;/h1-4,11,14H,5-8H2,(H,15,16);1H/t11-;/m1./s1
• InChIKey: BNNDWJCVRUZFHA-RFVHGSKJSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}benzoic acid hydrochloride
• IUPAC传统名: 4-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}benzoic acid hydrochloride
• 别名: (R)-4-(3-HYDROXY-PYRROLIDIN-1-YLMETHYL)-BENZOIC ACID HYDROCHLORIDE

理论计算性质

• Acid pKa: 3.6042612
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9016677
• LogD (pH = 7.4): -1.9089622
• Log P: -1.898889
• 摩尔折射率: 60.7158 cm^3
• 极化性: 23.28255 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%