tert-butyl N-(4-chloropyridin-2-yl)carbamate

• ChemBase编号: 16271
• 分子式: C10H13ClN2O2
• 平均质量: 228.67542
• 单一同位素质量: 228.06655535
• SMILES: c1cnc(cc1Cl)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(Nc1nccc(c1)Cl)OC(C)(C)C
• InChI: InChI=1S/C10H13ClN2O2/c1-10(2,3)15-9(14)13-8-6-7(11)4-5-12-8/h4-6H,1-3H3,(H,12,13,14)
• InChIKey: ATOQLEMIFREXLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-(4-chloropyridin-2-yl)carbamate
• IUPAC传统名: tert-butyl N-(4-chloropyridin-2-yl)carbamate
• 别名: (4-Chloro-pyridin-2-yl)-carbamic acid tert-butyl ester; (4-Chloro-pyridin-2-yl)-carbamic acid tert-butyl ester

登记号

• CAS号: 130721-78-7
• MDL号: MFCD05663519
• PubChem SID: 160979578
• PubChem CID: 1516418

理论计算性质

• Acid pKa: 12.839113
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.864506
• LogD (pH = 7.4): 2.8650286
• Log P: 2.8650367
• 摩尔折射率: 59.3116 cm^3
• 极化性: 22.45346 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: (dec)

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 97%; 98%
• Empirical Formula (Hill Notation): C10H13ClN2O2

详细说明

Sigma Aldrich - ADE000275

Other Notes
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