4-(piperidin-4-yl)butanoic acid hydrochloride

• ChemBase编号: 24816
• 分子式: C9H18ClNO2
• 平均质量: 207.69772
• 单一同位素质量: 207.1026065
• SMILES: C(=O)(O)CCCC1CCNCC1.Cl
• Canonical SMILES: OC(=O)CCCC1CCNCC1.Cl
• InChI: InChI=1S/C9H17NO2.ClH/c11-9(12)3-1-2-8-4-6-10-7-5-8;/h8,10H,1-7H2,(H,11,12);1H
• InChIKey: UTPNREIRALGKPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(piperidin-4-yl)butanoic acid hydrochloride
• IUPAC传统名: 4-(piperidin-4-yl)butanoic acid hydrochloride
• 别名: 4-哌啶丁酸盐酸盐; 4-Piperidine butyric acid hydrochloride; 4-(Piperidin-4-yl)butanoic acid hydrochloride; 4-Piperidin-4-ylbutanoic acid hydrochloride; 4-(Piperidin-4-yl)butanoic acid hydrochloride

登记号

• CAS号: 84512-08-3
• MDL号: MFCD02684340
• PubChem SID: 24878498; 160988123
• PubChem CID: 16217040

理论计算性质

• Acid pKa: 4.6652465
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5619211
• LogD (pH = 7.4): -1.514358
• Log P: -1.515165
• 摩尔折射率: 46.8524 cm^3
• 极化性: 18.621471 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 113-117 °C(lit.)
• 闪点: 210.2 °F; 99 °C

安全信息

• 保存注意事项: IRRITANT
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 2
• 危险公开号: 36/37/38
• 安全公开号: 26-36
• TSCA收录: false
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H315-H319-H335
• GHS警示性声明: 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+%; 97%
• Empirical Formula (Hill Notation): C9H18ClNO2

详细说明

Sigma Aldrich - 540838

包装
5, 25 g in glass bottle
Application
Reactant for: Modification of 3-amidinophenylalanine-derived matriptase inhibitors1 Reactions between Weinreb amides and 2-magnesiated oxazoles2 Reactant for synthesis of: NAmPRTase inhibitors3 FK866 analogs for NAD salvage inhibition4