(1-cyclohexyl-1H-imidazol-5-yl)methanol

• ChemBase编号: 144028
• 分子式: C10H16N2O
• 平均质量: 180.24684
• 单一同位素质量: 180.12626314
• SMILES: c1c(n(cn1)C1CCCCC1)CO
• Canonical SMILES: OCc1cncn1C1CCCCC1
• InChI: InChI=1S/C10H16N2O/c13-7-10-6-11-8-12(10)9-4-2-1-3-5-9/h6,8-9,13H,1-5,7H2
• InChIKey: WLUAESWSQMVJSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-cyclohexyl-1H-imidazol-5-yl)methanol
• IUPAC传统名: (3-cyclohexylimidazol-4-yl)methanol
• 别名: (1-Cyclohexyl-1H-imidazol-5-yl)methanol; (1-cyclohexyl-1H-imidazol-5-yl)methanol

登记号

• CAS号: 80304-48-9
• MDL号: MFCD08060036
• PubChem SID: 162238245
• PubChem CID: 20568533

理论计算性质

• Acid pKa: 14.425821
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.58791757
• LogD (pH = 7.4): 1.0065945
• Log P: 1.0303737
• 摩尔折射率: 51.6171 cm^3
• 极化性: 19.837795 Å^3
• 极化表面积: 38.05 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C10H16N2O

详细说明

Sigma Aldrich - CBR00479

Other Notes
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