tert-butyl N-{[2-chloro-3-(dimethoxymethyl)pyridin-4-yl]methyl}carbamate

• ChemBase编号: 44883
• 分子式: C14H21ClN2O4
• 平均质量: 316.78054
• 单一同位素质量: 316.11898484
• SMILES: c1cnc(c(c1CNC(=O)OC(C)(C)C)C(OC)OC)Cl
• Canonical SMILES: COC(c1c(ccnc1Cl)CNC(=O)OC(C)(C)C)OC
• InChI: InChI=1S/C14H21ClN2O4/c1-14(2,3)21-13(18)17-8-9-6-7-16-11(15)10(9)12(19-4)20-5/h6-7,12H,8H2,1-5H3,(H,17,18)
• InChIKey: ZSEDANFFTGJKKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-{[2-chloro-3-(dimethoxymethyl)pyridin-4-yl]methyl}carbamate
• IUPAC传统名: tert-butyl N-{[2-chloro-3-(dimethoxymethyl)pyridin-4-yl]methyl}carbamate
• 别名: tert-Butyl (2-chloro-3-(dimethoxymethyl)pyridin-4-yl)methylcarbamate; tert-Butyl (2-chloro-3-(dimethoxymethyl)pyridin-4-yl)methylcarbamate

登记号

• MDL号: MFCD12922740
• PubChem SID: 162049646
• PubChem CID: 46737865

理论计算性质

• Acid pKa: 13.378043
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3523355
• LogD (pH = 7.4): 2.35234
• Log P: 2.3523405
• 摩尔折射率: 80.4618 cm^3
• 极化性: 31.298256 Å^3
• 极化表面积: 69.68 Å^2
• 可自由旋转的化学键: 7
• 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): C14H21ClN2O4

详细说明

Sigma Aldrich - ADE000674

Other Notes
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