1-tert-butyl 3-ethyl (3R)-piperidine-1,3-dicarboxylate

• ChemBase编号: 141851
• 分子式: C13H23NO4
• 平均质量: 257.32602
• 单一同位素质量: 257.16270822
• SMILES: CCOC(=O)[C@@H]1CCCN(C1)C(=O)OC(C)(C)C
• Canonical SMILES: CCOC(=O)[C@@H]1CCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H23NO4/c1-5-17-11(15)10-7-6-8-14(9-10)12(16)18-13(2,3)4/h10H,5-9H2,1-4H3/t10-/m1/s1
• InChIKey: YCXCRFGBFZTUSU-SNVBAGLBSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl 3-ethyl (3R)-piperidine-1,3-dicarboxylate
• IUPAC传统名: 1-tert-butyl 3-ethyl (3R)-piperidine-1,3-dicarboxylate
• 别名: (3R)-1-叔丁氧羰基-3-哌啶甲酸乙酯; (R)-(-)-N-Boc-哌啶甲酸乙酯; (R)-1-(叔丁基) 3-乙基 1,3-哌啶二羧酸酯; (R)-1-叔丁氧基羰基-哌啶-3-羧酸乙酯; (R)-N-Boc-哌啶-3-羧酸乙酯; (R)-(-)-N-Boc-nipecotic acid ethyl ester; (R)-1-(tert-Butoxycarbonyl)-piperidine-3-carboxylic acid ethyl ester; (R)-1-(tert-Butyl) 3-ethyl 1,3-piperidinedicarboxylate; Ethyl (3R)-1-tert-butoxycarbonyl-3-piperidinecarboxylate; Ethyl (R)-N-Boc-piperidine-3-carboxylate; (R)-1-BOC-PIPERIDINE-3-CARBOXYLIC ACID ETHYL ESTER; Ethyl (R)-(-)-1-Boc-piperidine-3-carboxylate; Ethyl 1-Boc-D-nipecotate; 1-Boc-D-nipecotic acid ethyl ester

登记号

• CAS号: 194726-40-4
• MDL号: MFCD07374389
• PubChem SID: 162236085
• PubChem CID: 1514446

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8220347
• LogD (pH = 7.4): 1.8220347
• Log P: 1.8220347
• 摩尔折射率: 67.4341 cm^3
• 极化性: 26.655312 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

• 熔点: 36-40 °C; 36-40°C
• 闪点: >110 °C; >110°C(230°F); >230 °F
• 比旋光度: -44 (c=1 in chloroform)

安全信息

• 保存注意事项: Moisture & Light Sensitive
• 欧盟危险性物质标志: X; 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-36/37/38
• 安全公开号: 26-36/37; 26-36/37-60
• TSCA收录: 否
• GHS危险品标识: GHS06; GHS07
• GHS警示词: Warning
• GHS危险声明: H301-H315-H319-H335; H302-H315-H319-H335
• GHS警示性声明: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501; P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 95%; 98%
• Empirical Formula (Hill Notation): C13H23NO4

详细说明

Sigma Aldrich - 696412

包装
1 g in glass bottle