2H,3H-[1,4]dioxino[2,3-b]pyridin-8-ylmethanol

• ChemBase编号: 65520
• 分子式: C8H9NO3
• 平均质量: 167.16196
• 单一同位素质量: 167.05824315
• SMILES: c1cnc2c(c1CO)OCCO2
• Canonical SMILES: OCc1ccnc2c1OCCO2
• InChI: InChI=1S/C8H9NO3/c10-5-6-1-2-9-8-7(6)11-3-4-12-8/h1-2,10H,3-5H2
• InChIKey: OSGBHXFASGUEFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2H,3H-[1,4]dioxino[2,3-b]pyridin-8-ylmethanol
• IUPAC传统名: 2H,3H-[1,4]dioxino[2,3-b]pyridin-8-ylmethanol
• 别名: (2,3-Dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)methanol; (2,3-Dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)methanol

登记号

• MDL号: MFCD20487020
• PubChem SID: 162031259
• PubChem CID: 50990664

理论计算性质

• Acid pKa: 14.413685
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.09529204
• LogD (pH = 7.4): 0.09580706
• Log P: 0.09581368
• 摩尔折射率: 41.9879 cm^3
• 极化性: 16.249678 Å^3
• 极化表面积: 51.58 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): C8H9NO3

详细说明

Sigma Aldrich - ADE000048

Other Notes
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