N-{[2-fluoro-6-(pyrrolidin-1-yl)pyridin-3-yl]methylidene}hydroxylamine

• ChemBase编号: 51630
• 分子式: C10H12FN3O
• 平均质量: 209.2201832
• 单一同位素质量: 209.09644024
• SMILES: c1(c(nc(cc1)N1CCCC1)F)/C=N/O
• Canonical SMILES: O/N=C/c1ccc(nc1F)N1CCCC1
• InChI: InChI=1S/C10H12FN3O/c11-10-8(7-12-15)3-4-9(13-10)14-5-1-2-6-14/h3-4,7,15H,1-2,5-6H2/b12-7+
• InChIKey: JQAZDWJJXUPEHW-KPKJPENVSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-fluoro-6-(pyrrolidin-1-yl)pyridin-3-yl]methylidene}hydroxylamine; (E)-N-{[2-fluoro-6-(pyrrolidin-1-yl)pyridin-3-yl]methylidene}hydroxylamine
• IUPAC传统名: N-{[2-fluoro-6-(pyrrolidin-1-yl)pyridin-3-yl]methylidene}hydroxylamine; (E)-N-{[2-fluoro-6-(pyrrolidin-1-yl)pyridin-3-yl]methylidene}hydroxylamine
• 别名: (E)-2-Fluoro-6-(pyrrolidin-1-yl)nicotinaldehyde oxime; (E)-2-Fluoro-6-(pyrrolidin-1-yl)nicotinaldehyde oxime

登记号

• MDL号: MFCD15530301
• PubChem SID: 162056393
• PubChem CID: 46318164

理论计算性质

• Acid pKa: 9.040102
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.122339
• LogD (pH = 7.4): 2.1126933
• Log P: 2.122487
• 摩尔折射率: 57.821 cm^3
• 极化性: 20.179913 Å^3
• 极化表面积: 48.72 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

• 纯度: 97%
• Empirical Formula (Hill Notation): C10H12FN3O

详细说明

Sigma Aldrich - ADE000819

Other Notes
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