7-bromo-2H,3H-[1,4]dioxino[2,3-b]pyridine-8-carboxylic acid

• ChemBase编号: 54587
• 分子式: C8H6BrNO4
• 平均质量: 260.04154
• 单一同位素质量: 258.94801968
• SMILES: c1(cnc2c(c1C(=O)O)OCCO2)Br
• Canonical SMILES: OC(=O)c1c(Br)cnc2c1OCCO2
• InChI: InChI=1S/C8H6BrNO4/c9-4-3-10-7-6(5(4)8(11)12)13-1-2-14-7/h3H,1-2H2,(H,11,12)
• InChIKey: OSPQXIXPUIFUPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-bromo-2H,3H-[1,4]dioxino[2,3-b]pyridine-8-carboxylic acid
• IUPAC传统名: 7-bromo-2H,3H-[1,4]dioxino[2,3-b]pyridine-8-carboxylic acid
• 别名: 7-Bromo-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-8-carboxylic acid; 7-Bromo-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-8-carboxylic acid

登记号

• MDL号: MFCD18803501
• PubChem SID: 162059350
• PubChem CID: 50990508

理论计算性质

• Acid pKa: 4.1822824
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.0459771
• LogD (pH = 7.4): -1.7559401
• Log P: 1.2894989
• 摩尔折射率: 50.051 cm^3
• 极化性: 19.287436 Å^3
• 极化表面积: 68.65 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): C8H6BrNO4

详细说明

Sigma Aldrich - ADE000047

Other Notes
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