8-methoxy-2H,3H-[1,4]dioxino[2,3-b]pyridine

• ChemBase编号: 65521
• 分子式: C8H9NO3
• 平均质量: 167.16196
• 单一同位素质量: 167.05824315
• SMILES: c1cnc2c(c1OC)OCCO2
• Canonical SMILES: COc1ccnc2c1OCCO2
• InChI: InChI=1S/C8H9NO3/c1-10-6-2-3-9-8-7(6)11-4-5-12-8/h2-3H,4-5H2,1H3
• InChIKey: AFNKAQOIVZKQCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-2H,3H-[1,4]dioxino[2,3-b]pyridine
• IUPAC传统名: 8-methoxy-2H,3H-[1,4]dioxino[2,3-b]pyridine
• 别名: 8-Methoxy-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine; 8-Methoxy-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine

登记号

• MDL号: MFCD20487011
• PubChem SID: 162031260
• PubChem CID: 71299046

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.68408567
• LogD (pH = 7.4): 0.7052156
• Log P: 0.7054922
• 摩尔折射率: 41.6352 cm^3
• 极化性: 16.309002 Å^3
• 极化表面积: 40.58 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 - ADE000049

Other Notes
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