N-{2H,3H-[1,4]dioxino[2,3-b]pyridin-8-ylmethylidene}hydroxylamine

• ChemBase编号: 54414
• 分子式: C8H8N2O3
• 平均质量: 180.16072
• 单一同位素质量: 180.05349213
• SMILES: c1cnc2c(c1/C=N/O)OCCO2
• Canonical SMILES: O/N=C/c1ccnc2c1OCCO2
• InChI: InChI=1S/C8H8N2O3/c11-10-5-6-1-2-9-8-7(6)12-3-4-13-8/h1-2,5,11H,3-4H2/b10-5+
• InChIKey: SJGPQIFTWMFYBM-BJMVGYQFSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,3H-[1,4]dioxino[2,3-b]pyridin-8-ylmethylidene}hydroxylamine; (E)-N-{2H,3H-[1,4]dioxino[2,3-b]pyridin-8-ylmethylidene}hydroxylamine
• IUPAC传统名: N-{2H,3H-[1,4]dioxino[2,3-b]pyridin-8-ylmethylidene}hydroxylamine; (E)-N-{2H,3H-[1,4]dioxino[2,3-b]pyridin-8-ylmethylidene}hydroxylamine
• 别名: (E)-2,3-Dihydro-[1,4]dioxino[2,3-b]pyridine-8-carbaldehyde oxime; (E)-2,3-Dihydro-[1,4]dioxino[2,3-b]pyridine-8-carbaldehyde oxime

登记号

• CAS号: 1246090-99-2
• MDL号: MFCD17171311
• PubChem SID: 162059177
• PubChem CID: 49761558

理论计算性质

• Acid pKa: 8.7406225
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.58474255
• LogD (pH = 7.4): 0.56584144
• Log P: 0.5851456
• 摩尔折射率: 45.5777 cm^3
• 极化性: 17.067093 Å^3
• 极化表面积: 63.94 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): C8H8N2O3

详细说明

Sigma Aldrich - ADE000027

Other Notes
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