6-methylpyridine-3-carboxamide

• ChemBase编号: 70117
• 分子式: C7H8N2O
• 平均质量: 136.15122
• 单一同位素质量: 136.06366289
• SMILES: C(=O)(c1ccc(nc1)C)N
• Canonical SMILES: Cc1ccc(cn1)C(=O)N
• InChI: InChI=1S/C7H8N2O/c1-5-2-3-6(4-9-5)7(8)10/h2-4H,1H3,(H2,8,10)
• InChIKey: IJXDURUAYOKSIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methylpyridine-3-carboxamide
• IUPAC传统名: 6-methylpyridine-3-carboxamide
• 别名: 2-甲基吡啶-5-甲酰胺; 6-甲基烟酰胺; 6-甲基吡啶-3-甲酰胺; 6-甲基烟酰胺; 6-Methyl-3-Pyridinecarboxamide; 6-Methylnicotinic Acid Amide; 2-Methylpyridine-5-carboxamide; 6-Methylnicotinamide; 6-Methylpyridine-3-carboxamide; 6-Methylnicotinamide; 6-Methylnicotinamide; 6-Methylpyridine-3-carboxamide; 3-Carbamoyl-6-methylpyridine

登记号

• CAS号: 6960-22-1
• MDL号: MFCD00006342
• Beilstein号: 112050
• PubChem SID: 162035842; 24857176
• PubChem CID: 96351

理论计算性质

• Acid pKa: 13.691925
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.29270455
• LogD (pH = 7.4): -0.26281172
• Log P: -0.26241615
• 摩尔折射率: 37.571 cm^3
• 极化性: 14.037236 Å^3
• 极化表面积: 55.98 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
• 外观: Pale Orange Solid
• 熔点: 195-199°C; 196-198°C; 196-199°C; 197-199 °C(lit.); 198 - 199°C
• 疏水性(logP): 0.293

安全信息

• 保存条件: Refrigerator; Room Temperature (15-30°C)
• 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; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 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): C7H8N2O

详细说明

MP Biomedicals - 05207866

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 284769

包装
5 g in glass bottle

Toronto Research Chemicals - M323225

A nicotinamide derivative that inhibits state 3 respiration in isolated rat liver mitochondria. It is toxic to rat B65 neuroblastoma cells and is used in studies associated with early symptoms of Parkinson's disease.

参考文献

• O'Sullivan, P.E. et al.: Biochem. Soc. Trans., 24, 61S (1996)
• Willets, J.M. et al.: Biochem. Soc. Trans., 21, 299S (1996)