1-tert-butyl 4-ethyl 4-methylpiperidine-1,4-dicarboxylate

• ChemBase编号: 140183
• 分子式: C14H25NO4
• 平均质量: 271.3526
• 单一同位素质量: 271.17835829
• SMILES: CCOC(=O)C1(CCN(CC1)C(=O)OC(C)(C)C)C
• Canonical SMILES: CCOC(=O)C1(C)CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H25NO4/c1-6-18-11(16)14(5)7-9-15(10-8-14)12(17)19-13(2,3)4/h6-10H2,1-5H3
• InChIKey: ZQZVWDXMUCTNRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl 4-ethyl 4-methylpiperidine-1,4-dicarboxylate
• IUPAC传统名: 1-tert-butyl 4-ethyl 4-methylpiperidine-1,4-dicarboxylate
• 别名: N-Boc-4-甲基-4-哌啶甲酸乙酯; 1-tert-butyl 4-ethyl 4-methylpiperidine-1,4-dicarboxylate; 1-tert-Butoxycarbonyl-4-methylpiperidine-4-carboxylic acid ethyl ester; 4-Methyl-1,4-piperidinedicarboxylic acid 1-(1,1-dimethylethyl) 4-ethyl ester; Ethyl N-Boc-4-methylpiperidine-4-carboxylate

登记号

• CAS号: 189442-87-3
• MDL号: MFCD08689955
• PubChem SID: 24885188; 162234427
• PubChem CID: 16218276

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2221415
• LogD (pH = 7.4): 2.2221415
• Log P: 2.2221415
• 摩尔折射率: 72.0891 cm^3
• 极化性: 28.487598 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 闪点: >110 °C; >230 °F
• 密度: 1.0134 g/mL at 25 °C
• 折射率: n20/D 1.4554
• 疏水性(logP): 2.775

安全信息

• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 联合国危险货物编号: 2810
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 25-37/38-41
• 安全公开号: 26-36/37/39-45
• GHS危险品标识: GHS05; GHS06
• GHS警示词: Danger
• GHS危险声明: H301-H315-H318-H335
• GHS警示性声明: P261-P280-P301 + P310-P305 + P351 + P338
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3

产品相关信息

• 纯度: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C14H25NO4

详细说明

Sigma Aldrich - 673927

Application
将酯官能团替换为氨基官能团，为哌嗪基 CCR5 拮抗剂提供关键的结构单元。2
Reactant for synthesis of:
• Dipeptidyl peptidase-4 inhibitor ABT-2791
• Building blocks for piperazine-based CCR5 antagonists2
包装
1 g in glass bottle