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

• ChemBase编号: 51566
• 分子式: C11H15N3O2
• 平均质量: 221.2557
• 单一同位素质量: 221.11642674
• SMILES: c1c(nc(c(c1)/C=N/O)OC)N1CCCC1
• Canonical SMILES: O/N=C/c1ccc(nc1OC)N1CCCC1
• InChI: InChI=1S/C11H15N3O2/c1-16-11-9(8-12-15)4-5-10(13-11)14-6-2-3-7-14/h4-5,8,15H,2-3,6-7H2,1H3/b12-8+
• InChIKey: YOFHZOABMZTSGZ-XYOKQWHBSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD15530264
• PubChem SID: 162056329
• PubChem CID: 46318081

理论计算性质

• Acid pKa: 10.022615
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0162067
• LogD (pH = 7.4): 2.0215187
• Log P: 2.0226407
• 摩尔折射率: 63.3666 cm^3
• 极化性: 22.9964 Å^3
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 3
• 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): C11H15N3O2

详细说明

Sigma Aldrich - ADE000106

Other Notes
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