6-methylpyridine-2-carboxylic acid

• ChemBase编号: 53615
• 分子式: C7H7NO2
• 平均质量: 137.13598
• 单一同位素质量: 137.04767847
• SMILES: n1c(C(=O)O)cccc1C
• Canonical SMILES: Cc1cccc(n1)C(=O)O
• InChI: InChI=1S/C7H7NO2/c1-5-3-2-4-6(8-5)7(9)10/h2-4H,1H3,(H,9,10)
• InChIKey: LTUUGSGSUZRPRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methylpyridine-2-carboxylic acid
• IUPAC传统名: 6-methylpyridine-2-carboxylic acid
• 别名: 6-甲基-2-吡啶羧酸; 6-甲基吡啶-2-甲酸; 6-甲基吡啶-2-羧酸; 6-Methyl-2-pyridinecarboxylic acid; 6-Methylpicolinic acid; 6-Methylpyridine-2-carboxylic acid; 2-Carboxy-6-methylpyridine; NSC 109143; NSC 26023; 6-Methylpyridine-2-carboxylic acid; 6-METHYLPICOLINIC ACID

登记号

• CAS号: 934-60-1
• EC号: 213-287-4
• MDL号: MFCD00023481
• PubChem SID: 24869943; 162058378
• PubChem CID: 70282

理论计算性质

• Acid pKa: 1.0097178
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1606499
• LogD (pH = 7.4): -2.0781333
• Log P: -1.102844
• 摩尔折射率: 35.3768 cm^3
• 极化性: 13.554142 Å^3
• 极化表面积: 50.19 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

• 熔点: 120-127 °C(lit.); 127-131°C; 130 - 132°C
• 沸点: 100 °C/4.5 mmHg(lit.); 100°C/4.5mm
• 疏水性(logP): 1.718

安全信息

• 保存注意事项: IRRITANT; Irritant
• 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; P280G-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%; 95+%; 98%
• Empirical Formula (Hill Notation): C7H7NO2

详细说明

Sigma Aldrich - 462128

包装
1, 5 g in glass bottle
Application
Pharmacological activity studied in regard to:
• Interactions of carrier ligands of antidiabetic metal complexes with human serum albumin1
• Ability to chelate metalloenzyme inhibitors2
• Interactions of insulin-mimetic zinc(II) complexes with cell constituents3Reactant for:
• Synthesis of inhibitors of human 11β -hydroxysteroid dehydrogenase type 14
• Lewis base organocatalysts for stereoselective hydrosilylation reactions5Biological studies of insulin-enhancing complexes6