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

• ChemBase编号: 21448
• 分子式: C10H13IN2O2
• 平均质量: 320.12689
• 单一同位素质量: 320.00217567
• SMILES: c1cnc(cc1NC(=O)OC(C)(C)C)I
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccnc(c1)I
• InChI: InChI=1S/C10H13IN2O2/c1-10(2,3)15-9(14)13-7-4-5-12-8(11)6-7/h4-6H,1-3H3,(H,12,13,14)
• InChIKey: PUTKGLACVBDVLW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 869735-25-1
• MDL号: MFCD08235127
• PubChem SID: 160984755
• PubChem CID: 24229174

理论计算性质

• Acid pKa: 12.64893
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6280305
• LogD (pH = 7.4): 2.628064
• Log P: 2.6280665
• 摩尔折射率: 67.2639 cm^3
• 极化性: 25.856644 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: 144-145°C

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): C10H13IN2O2

详细说明

Sigma Aldrich - ADE000356

Other Notes
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