(1s,4s)-4-[({[(1s,4s)-4-carboxycyclohexyl]methyl}amino)methyl]cyclohexane-1-carboxylic acid

• ChemBase编号: 178827
• 分子式: C16H27NO4
• 平均质量: 297.38988
• 单一同位素质量: 297.19400835
• SMILES: C1C[C@H](CC[C@H]1C(=O)O)CNC[C@H]1CC[C@H](CC1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CC[C@@H](CC1)CNC[C@@H]1CC[C@@H](CC1)C(=O)O
• InChI: InChI=1S/C16H27NO4/c18-15(19)13-5-1-11(2-6-13)9-17-10-12-3-7-14(8-4-12)16(20)21/h11-14,17H,1-10H2,(H,18,19)(H,20,21)/t11-,12-,13+,14+
• InChIKey: XHPXSMWMAJGYBS-KJGYPYNMSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-[({[(1s,4s)-4-carboxycyclohexyl]methyl}amino)methyl]cyclohexane-1-carboxylic acid
• IUPAC传统名: (1s,4s)-4-[({[(1s,4s)-4-carboxycyclohexyl]methyl}amino)methyl]cyclohexane-1-carboxylic acid
• 别名: [trans(trans)]-(4,4'-[Iminobis(methylene)]biscyclohexanecarboxylic Acid; trans,trans-4,4’-(Iminodimethylene)di(cyclohexanecarboxylic) Acid; Tranexamic Acid Dimer

登记号

• PubChem SID: 164234737
• PubChem CID: 44153360

理论计算性质

• Acid pKa: 3.9613657
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.9725084
• LogD (pH = 7.4): -2.7473667
• Log P: -0.26769993
• 摩尔折射率: 78.6632 cm^3
• 极化性: 31.322733 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Water
• 外观: White Solid
• 熔点: 248-251°C

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - T714515

Tranexamic acid (T714505) impurity.