tert-butyl N-({5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl}methyl)carbamate

• ChemBase编号: 51680
• 分子式: C13H16FN3O2
• 平均质量: 265.2834432
• 单一同位素质量: 265.12265499
• SMILES: c1(cnc2c(c1CNC(=O)OC(C)(C)C)cc[nH]2)F
• Canonical SMILES: O=C(OC(C)(C)C)NCc1c(F)cnc2c1cc[nH]2
• InChI: InChI=1S/C13H16FN3O2/c1-13(2,3)19-12(18)17-6-9-8-4-5-15-11(8)16-7-10(9)14/h4-5,7H,6H2,1-3H3,(H,15,16)(H,17,18)
• InChIKey: ILNJJLYIJFAGBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-({5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl}methyl)carbamate
• IUPAC传统名: tert-butyl N-({5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl}methyl)carbamate
• 别名: tert-Butyl ((5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)methyl)carbamate; tert-Butyl [(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]carbamate; tert-Butyl ((5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)methyl)carbamate

登记号

• CAS号: 1228666-42-9
• MDL号: MFCD16628263
• PubChem SID: 162056443
• PubChem CID: 49761634

理论计算性质

• Acid pKa: 13.688638
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.9823279
• LogD (pH = 7.4): 1.9823645
• Log P: 1.9823653
• 摩尔折射率: 68.503 cm^3
• 极化性: 26.620682 Å^3
• 极化表面积: 67.01 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

• Empirical Formula (Hill Notation): C13H16FN3O2

详细说明

Sigma Aldrich - ADE001072

Other Notes
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