tert-butyl N-(6-methylpyridin-2-yl)carbamate

• ChemBase编号: 77410
• 分子式: C11H16N2O2
• 平均质量: 208.25694
• 单一同位素质量: 208.12117776
• SMILES: n1c(cccc1C)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1cccc(n1)C
• InChI: InChI=1S/C11H16N2O2/c1-8-6-5-7-9(12-8)13-10(14)15-11(2,3)4/h5-7H,1-4H3,(H,12,13,14)
• InChIKey: XSVAARVWQDEAEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-(6-methylpyridin-2-yl)carbamate
• IUPAC传统名: tert-butyl N-(6-methylpyridin-2-yl)carbamate
• 别名: tert-Butyl (6-methylpyridin-2-yl)carbamate; 2-Amino-6-picoline; 2-BOC protected; 2-Amino-6-methylpyridine, 2-BOC protected 97%; (6-Methyl-2-pyridinyl)carbamic acid tert-butyl ester; (tert-Butoxy)-N-[6-methyl-(2-pyridinyl)]carboxamide; tert-Butyl (6-methyl-2-pyridinyl)carbamate; 2-(Boc-amino)-6-methylpyridine; 2-(Boc-amino)-6-picoline; tert-Butyl (6-methylpyridin-2-yl)carbamate; (6-METHYL-PYRIDIN-2-YL)-CARBAMIC ACID TERT-BUTYL ESTER

登记号

• CAS号: 205676-84-2; 90101-22-7
• MDL号: MFCD07776935
• PubChem SID: 162042283
• PubChem CID: 11367776

理论计算性质

• Acid pKa: 12.917708
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.361098
• LogD (pH = 7.4): 2.3919528
• Log P: 2.3923624
• 摩尔折射率: 59.0983 cm^3
• 极化性: 22.298666 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: 63-64°C; 63-64°C; 64-69 °C

安全信息

• 保存注意事项: Irritant
• 欧盟危险性物质标志: X
• 危险公开号: 22-36/37/38
• 安全公开号: 26-36/37-60
• TSCA收录: 否
• GHS危险品标识: GHS06
• GHS危险声明: H301-H315-H319-H335
• GHS警示性声明: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

产品相关信息

• 纯度: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C11H16N2O2

详细说明

Sigma Aldrich - 748269

包装
1 g in glass bottle