[(1r,4r)-4-(hydroxymethyl)cyclohexyl]methanol

• ChemBase编号: 165182
• 分子式: C8H16O2
• 平均质量: 144.21144
• 单一同位素质量: 144.11502975
• SMILES: C1[C@@H](CC[C@H](C1)CO)CO
• Canonical SMILES: OC[C@@H]1CC[C@H](CC1)CO
• InChI: InChI=1S/C8H16O2/c9-5-7-1-2-8(6-10)4-3-7/h7-10H,1-6H2/t7-,8-
• InChIKey: YIMQCDZDWXUDCA-ZKCHVHJHSA-N

名称和登记号

名称

• IUPAC标准名: [(1r,4r)-4-(hydroxymethyl)cyclohexyl]methanol
• IUPAC传统名: [(1r,4r)-4-(hydroxymethyl)cyclohexyl]methanol
• 别名: (trans-4-Hydroxymethylcyclohexyl)methanol; trans-1,4-Bis(hydroxymethyl)cyclohexane; trans-1,4-Cyclohexanedimethanol

登记号

• CAS号: 3236-48-4
• MDL号: MFCD00066360
• PubChem SID: 162259315
• PubChem CID: 7735

理论计算性质

• Acid pKa: 17.643053
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.52400035
• LogD (pH = 7.4): 0.5240004
• Log P: 0.5240004
• 摩尔折射率: 40.4066 cm^3
• 极化性: 15.977569 Å^3
• 极化表面积: 40.46 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

• 溶解度: Acetone; Chloroform; Dichloromethane; Methanol
• 外观: White Solid

产品相关信息

• 纯度: 95+%

详细说明

Toronto Research Chemicals - C987900

Intermediate in the preparation of Apadenoson.

参考文献

• Rasetti, V., et al.: Bioorg. Med. Chem. Lett., 6, 1589 (1996)
• Rieger, J., et al.: J. Med. Chem., 44, 531 (1996)
• Pepys, M., et al.: Nature, 440, 1217 (1996)