(1r,4r)-4-(propan-2-yl)cyclohexane-1-carboxylic acid

• ChemBase编号: 68068
• 分子式: C10H18O2
• 平均质量: 170.24872
• 单一同位素质量: 170.13067982
• SMILES: [C@@H]1(CC[C@@H](CC1)C(C)C)C(=O)O
• Canonical SMILES: CC([C@@H]1CC[C@H](CC1)C(=O)O)C
• InChI: InChI=1S/C10H18O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h7-9H,3-6H2,1-2H3,(H,11,12)/t8-,9-
• InChIKey: YRQKWRUZZCBSIG-KYZUINATSA-N

名称和登记号

名称

• IUPAC标准名: (1r,4r)-4-(propan-2-yl)cyclohexane-1-carboxylic acid
• IUPAC传统名: (1r,4r)-4-isopropylcyclohexane-1-carboxylic acid
• 别名: trans-4-Isopropylcyclohexanecarboxylic acid; trans-4-(propan-2-yl)cyclohexane-1-carboxylic acid; trans-4-(1-Methylethyl)cyclohexanecarboxylic Acid; trans-p-Menthan-7-oic Acid

登记号

• CAS号: 7077-05-6
• MDL号: MFCD04004145
• PubChem SID: 162033800
• PubChem CID: 81526

理论计算性质

• Acid pKa: 5.005544
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2940385
• LogD (pH = 7.4): 0.54327315
• Log P: 2.9087634
• 摩尔折射率: 47.5441 cm^3
• 极化性: 18.930742 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.284

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%; 95+%

详细说明

Toronto Research Chemicals - I824400

trans-4-Isopropylcyclohexanecarboxylic acid is an intermediate used in the process for the preparation of Nateglinide (N379375), a novel D-phenylalanine-derivative hypoglycemic agent.

参考文献

• Kletzien, R., et al.: Mol. Pharmacol., 41, 393 (1992)
• Amos, A., et al.: Diabet. Med., 14, S7 (1992)
• Henke, B., et al.: J. Med. Chem., 41, 5020 (1992)
• Wagman, A., et al.: Curr. Pharm. Des., 7, 417 (1992)