2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethan-1-ol hydrate

• ChemBase编号: 144386
• 分子式: C10H14N2O2
• 平均质量: 194.23036
• 单一同位素质量: 194.1055277
• SMILES: Cn1c2ccccc2nc1CCO.O
• Canonical SMILES: OCCc1nc2c(n1C)cccc2.O
• InChI: InChI=1S/C10H12N2O.H2O/c1-12-9-5-3-2-4-8(9)11-10(12)6-7-13;/h2-5,13H,6-7H2,1H3;1H2
• InChIKey: QBMZPPMDLBWIIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethan-1-ol hydrate
• IUPAC传统名: 2-(1-methyl-1,3-benzodiazol-2-yl)ethanol hydrate
• 别名: 2-(1-Methyl-1H-benzimidazol-2-yl)ethanol hydrate

登记号

• MDL号: MFCD18428091
• PubChem SID: 162238601
• PubChem CID: 53398945

理论计算性质

• Acid pKa: 15.729742
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.563439
• LogD (pH = 7.4): 1.0149467
• Log P: 1.0260094
• 摩尔折射率: 50.7075 cm^3
• 极化性: 20.64134 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): C10H14N2O2

详细说明

Sigma Aldrich - CBR01006

Analysis Note
may contain up to 2 eq water
Other Notes
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