1-{3-methyl-3H-imidazo[4,5-b]pyridin-6-yl}ethan-1-one

• ChemBase编号: 45005
• 分子式: C9H9N3O
• 平均质量: 175.18726
• 单一同位素质量: 175.07456192
• SMILES: c1(cnc2c(c1)ncn2C)C(=O)C
• Canonical SMILES: CC(=O)c1cnc2c(c1)ncn2C
• InChI: InChI=1S/C9H9N3O/c1-6(13)7-3-8-9(10-4-7)12(2)5-11-8/h3-5H,1-2H3
• InChIKey: ZXPWMGARFLKJSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-methyl-3H-imidazo[4,5-b]pyridin-6-yl}ethan-1-one
• IUPAC传统名: 1-{3-methylimidazo[4,5-b]pyridin-6-yl}ethanone
• 别名: 1-(3-Methyl-3H-imidazo[4,5-b]pyridin-6-yl)ethanone; 1-(3-Methyl-3H-imidazo[4,5-b]pyridin-6-yl)ethanone

登记号

• MDL号: MFCD12922823
• PubChem SID: 162049768
• PubChem CID: 46737971

理论计算性质

• Acid pKa: 15.862271
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.19016273
• LogD (pH = 7.4): 0.19061148
• Log P: 0.19061722
• 摩尔折射率: 48.0637 cm^3
• 极化性: 18.591908 Å^3
• 极化表面积: 47.78 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): C9H9N3O

详细说明

Sigma Aldrich - ADE001241

Other Notes
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