1-acetylpiperidine-4-carboxylic acid

• ChemBase编号: 11760
• 分子式: C8H13NO3
• 平均质量: 171.19372
• 单一同位素质量: 171.08954328
• SMILES: CC(=O)N1CCC(CC1)C(=O)O
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C8H13NO3/c1-6(10)9-4-2-7(3-5-9)8(11)12/h7H,2-5H2,1H3,(H,11,12)
• InChIKey: WFCLWJHOKCQYOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-acetylpiperidine-4-carboxylic acid
• IUPAC传统名: 1-acetylpiperidine-4-carboxylic acid
• 别名: N-乙酰基-4-哌啶羧酸; 1-乙酰基-4-哌啶甲酸; 1-乙酰基哌啶-4-羧酸; 1-ACETYL-4-PIPERIDINECARBOXYLIC ACID; 1-Acetylpiperidine-4-carboxylic acid; Acetylisonipecotic acid; N-Acetylisonipecotic acid; 1-Acetylpiperidine-4-carboxylic acid; 1-Acetyl-4-piperidinecarboxylic Acid; 4-Acetylpiperidine-1-carboxylic Acid; N-Acetylisonipecotinic acid; N-Acetylpiperidine-4-carboxylic Acid; 1-Acetylisonipecotic Acid; Ac-DL-Inp-OH

登记号

• CAS号: 25503-90-6
• EC号: 247-049-6
• MDL号: MFCD00023706
• Beilstein号: 389577
• PubChem SID: 24883546; 160975067
• PubChem CID: 117255

理论计算性质

• Acid pKa: 4.426341
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6171569
• LogD (pH = 7.4): -3.3773835
• Log P: -0.5098255
• 摩尔折射率: 42.6412 cm^3
• 极化性: 16.539392 Å^3
• 极化表面积: 57.61 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: Chloroform; Methanol; Water
• 外观: White Solid
• 熔点: 180°C; 180-182°C; 180-183°C; 180-184 °C(lit.); 180-184°C
• 分配系数: -0.278

安全信息

• 保存条件: Refrigerator
• 保存注意事项: IRRITANT; Irritant
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi); 有害性(Harmful) (Xn)
• 德国WGK号: 2
• 危险公开号: 22-36/37/38-43; 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: H302-H315-H317-H319-H335; H315-H319-H335
• GHS警示性声明: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

产品相关信息

• 纯度: 95+%; 97%; 98%; 98+%
• Empirical Formula (Hill Notation): C8H13NO3

详细说明

MP Biomedicals - 05221567

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 647756

包装
5, 25 g in glass bottle
Application
Reactant for synthesis of:
• Triazole derivatives1
• Antiproliferative agents2
• CDK inhibitors3
• CCR5 antagonists for HIV treatment4
• nhNK1 antagonists5
• Piperidine derivatives6

Toronto Research Chemicals - A179540

Metabolite fingerprinting in transgenic Nicotiana tabacum altered by the Escherichia coli glutamate dehydrogenase gene. A synthetic intermediate in the preparation of CNS depressants.

参考文献

• Mungur, R., et al.: J. Biomed. Biotechnol., 2, 198 (2005)
• Young, J., et al.: Bioorg. Med. Chem. Lett., 17, 5310 (2005)