{3-methyl-3H-imidazo[4,5-b]pyridin-6-yl}methanol

• ChemBase编号: 44997
• 分子式: C8H9N3O
• 平均质量: 163.17656
• 单一同位素质量: 163.07456192
• SMILES: c1(cnc2c(c1)ncn2C)CO
• Canonical SMILES: OCc1cnc2c(c1)ncn2C
• InChI: InChI=1S/C8H9N3O/c1-11-5-10-7-2-6(4-12)3-9-8(7)11/h2-3,5,12H,4H2,1H3
• InChIKey: STMKCIRFGMBDGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-methyl-3H-imidazo[4,5-b]pyridin-6-yl}methanol
• IUPAC传统名: {3-methylimidazo[4,5-b]pyridin-6-yl}methanol
• 别名: (3-Methyl-3H-imidazo[4,5-b]pyridin-6-yl)methanol; (3-Methyl-3H-imidazo[4,5-b]pyridin-6-yl)methanol

登记号

• CAS号: 1186310-79-1
• MDL号: MFCD12922815
• PubChem SID: 162049760
• PubChem CID: 46737963

理论计算性质

• Acid pKa: 14.683725
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.13490345
• LogD (pH = 7.4): -0.13438669
• Log P: -0.13438007
• 摩尔折射率: 44.4768 cm^3
• 极化性: 17.308071 Å^3
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• Empirical Formula (Hill Notation): C8H9N3O

详细说明

Sigma Aldrich - ADE001233

Other Notes
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