1-methylpiperidine-2-carboxylic acid

• ChemBase编号: 174284
• 分子式: C7H13NO2
• 平均质量: 143.18362
• 单一同位素质量: 143.09462866
• SMILES: C1CN(C(CC1)C(=O)O)C
• Canonical SMILES: CN1CCCCC1C(=O)O
• InChI: InChI=1S/C7H13NO2/c1-8-5-3-2-4-6(8)7(9)10/h6H,2-5H2,1H3,(H,9,10)
• InChIKey: BPSLZWSRHTULGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methylpiperidine-2-carboxylic acid
• IUPAC传统名: 1-methylpiperidine-2-carboxylic acid
• 别名: 1-Methyl-2-piperidinecarboxylic Acid; 1-Methylpipecolinic Acid; (±)-1-Methyl-2-piperidinecarboxylic Acid; N-Methyl DL-Pipecolic Acid; 1-methylpiperidine-2-carboxylic acid

登记号

• CAS号: 7730-87-2
• MDL号: MFCD08060082
• PubChem SID: 164230194
• PubChem CID: 415939

理论计算性质

• Acid pKa: 1.8596274
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9998764
• LogD (pH = 7.4): -2.0004313
• Log P: -1.9998375
• 摩尔折射率: 37.96 cm^3
• 极化性: 14.9515705 Å^3
• 极化表面积: 40.54 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: Methanol; Water
• 外观: White Solid

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - M326345

Pipecolic Acid (P479760) derivative. Found in wheat, rye and barley.