tert-butyl N-[6-chloro-5-(2,2-dimethylpropanamido)pyridin-2-yl]carbamate

• ChemBase编号: 32988
• 分子式: C15H22ClN3O3
• 平均质量: 327.80648
• 单一同位素质量: 327.13496926
• SMILES: c1c(nc(c(c1)NC(=O)C(C)(C)C)Cl)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccc(c(n1)Cl)NC(=O)C(C)(C)C
• InChI: InChI=1S/C15H22ClN3O3/c1-14(2,3)12(20)17-9-7-8-10(18-11(9)16)19-13(21)22-15(4,5)6/h7-8H,1-6H3,(H,17,20)(H,18,19,21)
• InChIKey: GMQIMSAHJLTCOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[6-chloro-5-(2,2-dimethylpropanamido)pyridin-2-yl]carbamate
• IUPAC传统名: tert-butyl N-[6-chloro-5-(2,2-dimethylpropanamido)pyridin-2-yl]carbamate
• 别名: tert-Butyl 6-chloro-5-pivalamidopyridin-2-ylcarbamate; tert-Butyl 6-chloro-5-pivalamidopyridin-2-ylcarbamate

登记号

• CAS号: 1142192-09-3
• MDL号: MFCD11857734
• PubChem SID: 160996295
• PubChem CID: 46736858

理论计算性质

• Acid pKa: 11.693123
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.1224604
• LogD (pH = 7.4): 4.12244
• Log P: 4.122461
• 摩尔折射率: 88.9383 cm^3
• 极化性: 32.94063 Å^3
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 5
• 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

• Empirical Formula (Hill Notation): C15H22ClN3O3

详细说明

Sigma Aldrich - ADE000598

Other Notes
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