(1r,4r)-4-fluorocyclohexane-1-carboxylic acid

• ChemBase编号: 168962
• 分子式: C7H11FO2
• 平均质量: 146.1594432
• 单一同位素质量: 146.07430781
• SMILES: C1[C@H](CC[C@@H](C1)C(=O)O)F
• Canonical SMILES: F[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C7H11FO2/c8-6-3-1-5(2-4-6)7(9)10/h5-6H,1-4H2,(H,9,10)/t5-,6-
• InChIKey: IUMDEBKXOXPBEX-IZLXSQMJSA-N

名称和登记号

名称

• IUPAC标准名: (1r,4r)-4-fluorocyclohexane-1-carboxylic acid
• IUPAC传统名: (1r,4r)-4-fluorocyclohexane-1-carboxylic acid
• 别名: trans-4-Fluorocyclohexane-1-carboxylic Acid; trans-4-Fluorocyclohexanoic Acid; trans-4-Fluorocyclohexylcarboxylic Acid; trans-4-Fluorocyclohexanecarboxylic Acid

登记号

• CAS号: 174771-54-1
• PubChem SID: 162263094
• PubChem CID: 11999998

理论计算性质

• Acid pKa: 4.564847
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.41277596
• LogD (pH = 7.4): -1.361297
• Log P: 1.3945297
• 摩尔折射率: 33.8233 cm^3
• 极化性: 13.224179 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - F588870

A mono-substituted cyclohexane carboxylic acid used in the preparation of an analog of the 5-HT1A receptor antagonist.

参考文献

• Carson, R. et al.: Nuc. Med. Biol., 27, 493 (2000)
• Ryu, Y.H. et al.: J. Nuc. Med., 48, 1154 (2000)