ethyl (3S)-piperidine-3-carboxylate

• ChemBase编号: 92383
• 分子式: C8H15NO2
• 平均质量: 157.2102
• 单一同位素质量: 157.11027873
• SMILES: N1CCC[C@@H](C1)C(=O)OCC
• Canonical SMILES: CCOC(=O)[C@H]1CCCNC1
• InChI: InChI=1S/C8H15NO2/c1-2-11-8(10)7-4-3-5-9-6-7/h7,9H,2-6H2,1H3/t7-/m0/s1
• InChIKey: XIWBSOUNZWSFKU-ZETCQYMHSA-N

名称和登记号

名称

• IUPAC标准名: ethyl (3S)-piperidine-3-carboxylate
• IUPAC传统名: ethyl (3S)-piperidine-3-carboxylate
• 别名: (S)-(+)-哌啶-3-羧酸乙酯; (S)-3-哌啶甲酸乙酯; ethyl (3S)-piperidine-3-carboxylate; (S)-3-Piperidinecarboxylic acid ethyl ester; (S)-Ethyl nipecotate; (S)-Ethyl piperidine-3-carboxylate; Ethyl (S)-nipecotate; (3S)-3-(Ethoxycarbonyl)piperidine; (3S)-Ethyl piperidine-3-carboxylate; (S)-(+)-NIPECOTIC ACID ETHYL ESTER

登记号

• CAS号: 37675-18-6
• MDL号: MFCD00792499
• PubChem SID: 162079081
• PubChem CID: 187784

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.586615
• LogD (pH = 7.4): -1.3031387
• Log P: 0.53884166
• 摩尔折射率: 42.439 cm^3
• 极化性: 17.03371 Å^3
• 极化表面积: 38.33 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: 168.8 °F; 76 °C; 76.7°C
• 密度: 1.043; 1.043 g/mL at 25 °C
• 折射率: n20/D 1.471
• 疏水性(logP): 1.064

安全信息

• 保存注意事项: Irritant/Store under Argon/Moisture Sensitive/Light Sensitive
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 41
• 安全公开号: 26-39
• GHS危险品标识: GHS05
• GHS警示词: Danger
• GHS危险声明: H318
• GHS警示性声明: P280-P305 + P351 + P338
• 个人保护装置: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

产品相关信息

• 纯度: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C8H15NO2

详细说明

Sigma Aldrich - 696439

包装
1 g in glass bottle
Application
Reactant for synthesis of:
• DPP-4 inhibitors1
• JAK2 inhibitors2
• Serotonin and noradrenaline reuptake inhibitors3
• Human tryptase inhibitors4
• Anti-thrombotic nicecotamides5Reactive for oxidative C-arylation of free (NH)-heterocycles via direct (sp3) C-H bond functionalization6