methyl 2H,3H-[1,4]dioxino[2,3-b]pyridine-7-carboxylate

• ChemBase编号: 54573
• 分子式: C9H9NO4
• 平均质量: 195.17206
• 单一同位素质量: 195.05315777
• SMILES: c1(cnc2c(c1)OCCO2)C(=O)OC
• Canonical SMILES: COC(=O)c1cnc2c(c1)OCCO2
• InChI: InChI=1S/C9H9NO4/c1-12-9(11)6-4-7-8(10-5-6)14-3-2-13-7/h4-5H,2-3H2,1H3
• InChIKey: QVOOFWUQUIZYAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2H,3H-[1,4]dioxino[2,3-b]pyridine-7-carboxylate
• IUPAC传统名: methyl 2H,3H-[1,4]dioxino[2,3-b]pyridine-7-carboxylate
• 别名: Methyl 2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-7-carboxylate; Methyl 2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-7-carboxylate

登记号

• MDL号: MFCD18374090
• PubChem SID: 162059336
• PubChem CID: 50989138

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.866633
• LogD (pH = 7.4): 0.8666403
• Log P: 0.8666404
• 摩尔折射率: 47.1973 cm^3
• 极化性: 18.263113 Å^3
• 极化表面积: 57.65 Å^2
• 可自由旋转的化学键: 2
• 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): C9H9NO4

详细说明

Sigma Aldrich - ADE000044

Other Notes
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