piperidine-3-carboxylic acid

• ChemBase编号: 11723
• 分子式: C6H11NO2
• 平均质量: 129.15704
• 单一同位素质量: 129.0789786
• SMILES: C1CCC(CN1)C(=O)O
• Canonical SMILES: OC(=O)C1CCCNC1
• InChI: InChI=1S/C6H11NO2/c8-6(9)5-2-1-3-7-4-5/h5,7H,1-4H2,(H,8,9)
• InChIKey: XJLSEXAGTJCILF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: piperidine-3-carboxylic acid
• IUPAC传统名: nipecotic acid
• 别名: 3-甲酸哌啶; 3-哌啶甲酸; 六氢烟碱酸; Nipecotic Acid; (+/-)-β-Homoproline; DL-Nipecotic Acid; (+/-)-Nipecotic Acid; Piperidine-3-carboxylic acid; 3-piperidinecarboxylic acid; (±)-Nipecotic acid; (±)-β-Homoproline; 3-Carboxypiperidine; Hexahydronicotinic acid; Nipecotic acid; 3-Piperidinecarboxylic acid; NIPECOTIC ACID; Piperidine-3-carboxylic acid 98%; H-DL-Nip-OH; (+/-)-Piperidine-3-carboxylic acid

登记号

• CAS号: 498-95-3
• EC号: 207-873-9
• MDL号: MFCD00005992
• Beilstein号: 81096
• 默克索引号: 146561
• PubChem SID: 160975030; 24278161
• PubChem CID: 4498
• CHEMBL: 277498
• Chemspider ID: 4342
• 维基百科标题: Nipecotic_acid

理论计算性质

• Acid pKa: 3.7939725
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.442196
• LogD (pH = 7.4): -2.435833
• Log P: -2.4356241
• 摩尔折射率: 32.9213 cm^3
• 极化性: 13.120767 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Soluble in water; Water
• 外观: White Solid
• 熔点: 141-144°C (dec.); 250°C; 261 °C (dec.)(lit.); ca 261°C(dec); ca 261°C dec.; ca. 250°C

安全信息

• 保存条件: 2-8°C; Refrigerator
• 保存注意事项: IRRITANT; Irritant
• RTECS编号: TM6125380
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36; 26-37
• TSCA收录: false; 否
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

药理学性质

• 相关基因信息: human ... SLC23A2(9962)

产品相关信息

• 纯度: 97%; 98%
• Empirical Formula (Hill Notation): C6H11NO2

详细说明

MP Biomedicals - 02195346

(3-Piperidinecarboxylic acid)

Sigma Aldrich - 211672

包装
1, 5 g in glass bottle
25 g in poly bottle
Application
Reactant for concurrent esterification and N-acteylation of amino acids with orthoesters1Reactant for synthesis of: Anticonvulsants2 HCV NS5B polymerase inhibitors3 Cathepsin S inhibitors4 Orally bioavailable P2Y12 antagonists for inhibition of platelet aggregation5 Positive allosteric modulator of metabotropic glutamate receptor 46
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 211672.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.