N-(1,5-naphthyridin-3-ylmethylidene)hydroxylamine

• ChemBase编号: 54510
• 分子式: C9H7N3O
• 平均质量: 173.17138
• 单一同位素质量: 173.05891186
• SMILES: c1c(cc2c(n1)cccn2)/C=N/O
• Canonical SMILES: O/N=C/c1cnc2c(c1)nccc2
• InChI: InChI=1S/C9H7N3O/c13-12-6-7-4-9-8(11-5-7)2-1-3-10-9/h1-6,13H/b12-6+
• InChIKey: FMZOILUSDDPPFA-WUXMJOGZSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,5-naphthyridin-3-ylmethylidene)hydroxylamine; (E)-N-(1,5-naphthyridin-3-ylmethylidene)hydroxylamine; (E)-N-[(1,5-naphthyridin-3-yl)methylidene]hydroxylamine
• IUPAC传统名: N-(1,5-naphthyridin-3-ylmethylidene)hydroxylamine; (E)-N-(1,5-naphthyridin-3-ylmethylidene)hydroxylamine
• 别名: (E)-1,5-Naphthyridine-3-carbaldehyde oxime; (E)-1,5-Naphthyridine-3-carbaldehyde oxime

登记号

• MDL号: MFCD18374121
• PubChem SID: 162059273
• PubChem CID: 56829083

理论计算性质

• Acid pKa: 9.457835
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0208683
• LogD (pH = 7.4): 1.0172886
• Log P: 1.0210605
• 摩尔折射率: 47.8561 cm^3
• 极化性: 19.299665 Å^3
• 极化表面积: 58.37 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

• 纯度: 97%
• Empirical Formula (Hill Notation): C9H7N3O

详细说明

Sigma Aldrich - ADE000874

Other Notes
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