6-methylpyridine-3-carboxamide

• ChemBase ID: 70117
• Molecular Formular: C7H8N2O
• Molecular Mass: 136.15122
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methylpyridine-3-carboxamide
• IUPAC Traditional name: 6-methylpyridine-3-carboxamide
• Synonyms: 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; 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

Database IDs

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

CALCULATED PROPERTIES

• Acid pKa: 13.691925
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.29270455
• LogD (pH = 7.4): -0.26281172
• Log P: -0.26241615
• Molar Refractivity: 37.571 cm^3
• Polarizability: 14.037236 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Pale Orange Solid
• Melting Point: 195-199°C; 196-198°C; 196-199°C; 197-199 °C(lit.); 198 - 199°C
• Hydrophobicity(logP): 0.293

Safety Information

• Storage Condition: Refrigerator; Room Temperature (15-30°C)
• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 98%
• Empirical Formula (Hill Notation): C7H8N2O

DETAILS

MP Biomedicals - 05207866

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 284769

Packaging
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.

REFERENCES

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