N-{[2-chloro-3-(dimethoxymethyl)pyridin-4-yl]methylidene}hydroxylamine

• ChemBase编号: 136638
• 分子式: C9H11ClN2O3
• 平均质量: 230.64824
• 单一同位素质量: 230.0458199
• SMILES: COC(c1c(ccnc1Cl)/C=N/O)OC
• Canonical SMILES: O/N=C/c1ccnc(c1C(OC)OC)Cl
• InChI: InChI=1S/C9H11ClN2O3/c1-14-9(15-2)7-6(5-12-13)3-4-11-8(7)10/h3-5,9,13H,1-2H3
• InChIKey: JTNFUKQAQOCFIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-chloro-3-(dimethoxymethyl)pyridin-4-yl]methylidene}hydroxylamine; (E)-N-{[2-chloro-3-(dimethoxymethyl)pyridin-4-yl]methylidene}hydroxylamine
• IUPAC传统名: N-{[2-chloro-3-(dimethoxymethyl)pyridin-4-yl]methylidene}hydroxylamine; (E)-N-{[2-chloro-3-(dimethoxymethyl)pyridin-4-yl]methylidene}hydroxylamine
• 别名: (E)-2-Chloro-3-(dimethoxymethyl)isonicotinaldehyde oxime; (E)-2-Chloro-3-(dimethoxymethyl)isonicotinaldehyde oxime

登记号

• MDL号: MFCD12922748
• PubChem SID: 162230908
• PubChem CID: 46737835

理论计算性质

• Acid pKa: 8.862243
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4562443
• LogD (pH = 7.4): 1.4417899
• Log P: 1.4564567
• 摩尔折射率: 57.5211 cm^3
• 极化性: 21.622124 Å^3
• 极化表面积: 63.94 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

• 纯度: 97%
• Empirical Formula (Hill Notation): C9H11ClN2O3

详细说明

Sigma Aldrich - ADE000634

Other Notes
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