tert-butyl N-[2-fluoro-6-(pyrrolidin-1-yl)pyridin-3-yl]carbamate

• ChemBase编号: 51610
• 分子式: C14H20FN3O2
• 平均质量: 281.3259032
• 单一同位素质量: 281.15395512
• SMILES: c1(c(nc(cc1)N1CCCC1)F)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccc(nc1F)N1CCCC1
• InChI: InChI=1S/C14H20FN3O2/c1-14(2,3)20-13(19)16-10-6-7-11(17-12(10)15)18-8-4-5-9-18/h6-7H,4-5,8-9H2,1-3H3,(H,16,19)
• InChIKey: XVIDVJUZWMFDGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[2-fluoro-6-(pyrrolidin-1-yl)pyridin-3-yl]carbamate
• IUPAC传统名: tert-butyl N-[2-fluoro-6-(pyrrolidin-1-yl)pyridin-3-yl]carbamate
• 别名: tert-Butyl 2-fluoro-6-(pyrrolidin-1-yl)pyridin-3-ylcarbamate; tert-Butyl 2-fluoro-6-(pyrrolidin-1-yl)pyridin-3-ylcarbamate

登记号

• MDL号: MFCD15530282
• PubChem SID: 162056373
• PubChem CID: 46318147

理论计算性质

• Acid pKa: 11.849012
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3114653
• LogD (pH = 7.4): 3.3114514
• Log P: 3.311466
• 摩尔折射率: 77.7075 cm^3
• 极化性: 28.02505 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4
• 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): C14H20FN3O2

详细说明

Sigma Aldrich - ADE000799

Other Notes
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