benzyl 4-bromopiperidine-1-carboxylate

• ChemBase编号: 80545
• 分子式: C13H16BrNO2
• 平均质量: 298.17564
• 单一同位素质量: 297.03644076
• SMILES: N1(C(=O)OCc2ccccc2)CCC(CC1)Br
• Canonical SMILES: BrC1CCN(CC1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C13H16BrNO2/c14-12-6-8-15(9-7-12)13(16)17-10-11-4-2-1-3-5-11/h1-5,12H,6-10H2
• InChIKey: BFWKSPOSMPKTSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 4-bromopiperidine-1-carboxylate
• IUPAC传统名: benzyl 4-bromopiperidine-1-carboxylate
• 别名: 4-溴哌啶-1-甲酸苄酯; 4-溴-N-Z-哌啶; benzyl 4-bromopiperidine-1-carboxylate; Benzyl 4-bromotetrahydro-1(2H)-pyridinecarboxylate; 4-Bromopiperidine, N-CBZ protected; benzyl 4-bromotetrahydro-1(2H)-pyridinecarboxylate; 4-Bromo-N-Cbz-piperidine; Benzyl 4-bromopiperidine-1-carboxylate; 4-Bromo-N-Z-piperidine

登记号

• CAS号: 166953-64-6
• MDL号: MFCD02681990
• PubChem SID: 24880485; 162067665
• PubChem CID: 2776275

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.6189747
• LogD (pH = 7.4): 2.6189747
• Log P: 2.6189747
• 摩尔折射率: 70.2543 cm^3
• 极化性: 27.091333 Å^3
• 极化表面积: 29.54 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

• 闪点: >110 °C; >230 °F
• 密度: 1.374 g/mL at 25 °C(lit.)
• 折射率: n20/D 1.5590(lit.)
• 疏水性(logP): 4.322

安全信息

• 保存注意事项: Irritant
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves

产品相关信息

• 纯度: 95%; 96%; 97%; 98%
• Empirical Formula (Hill Notation): C13H16BrNO2

详细说明

Sigma Aldrich - 569224

包装
1, 5 g in glass bottle