N-{[5-(benzyloxy)-6-bromopyridin-2-yl]methylidene}hydroxylamine

• ChemBase编号: 136629
• 分子式: C13H11BrN2O2
• 平均质量: 307.14264
• 单一同位素质量: 306.0003896
• SMILES: c1ccc(cc1)COc1ccc(nc1Br)/C=N/O
• Canonical SMILES: O/N=C/c1ccc(c(n1)Br)OCc1ccccc1
• InChI: InChI=1S/C13H11BrN2O2/c14-13-12(7-6-11(16-13)8-15-17)18-9-10-4-2-1-3-5-10/h1-8,17H,9H2
• InChIKey: PBYXJLWMHLTXTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(benzyloxy)-6-bromopyridin-2-yl]methylidene}hydroxylamine
• IUPAC传统名: N-{[5-(benzyloxy)-6-bromopyridin-2-yl]methylidene}hydroxylamine
• 别名: (Z)-5-(Benzyloxy)-6-bromopicolinaldehyde oxime

登记号

• MDL号: MFCD15530290
• PubChem SID: 162230899
• PubChem CID: 46318154

理论计算性质

• Acid pKa: 8.243163
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6923902
• LogD (pH = 7.4): 3.635201
• Log P: 3.693175
• 摩尔折射率: 73.4624 cm^3
• 极化性: 27.647821 Å^3
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C13H11BrN2O2

详细说明

Sigma Aldrich - ADE000807

Other Notes
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