2-(methylamino)pyridine-3-carbaldehyde

• ChemBase ID: 16659
• Molecular Formular: C7H8N2O
• Molecular Mass: 136.15122
• Monoisotopic Mass: 136.06366289
• SMILES: c1(c(nccc1)NC)C=O
• Canonical SMILES: CNc1ncccc1C=O
• InChI: InChI=1S/C7H8N2O/c1-8-7-6(5-10)3-2-4-9-7/h2-5H,1H3,(H,8,9)
• InChIKey: HLHGWWKGIQXCKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylamino)pyridine-3-carbaldehyde
• IUPAC Traditional name: 2-(methylamino)pyridine-3-carbaldehyde
• Synonyms: 2-(methylamino)nicotinaldehyde; 2-Methylamino-pyridine-3-carbaldehyde

Database IDs

• CAS Number: 32399-08-9
• MDL Number: MFCD05863669
• PubChem SID: 160979966
• PubChem CID: 3149352

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8530616
• LogD (pH = 7.4): 1.17883
• Log P: 1.1853114
• Molar Refractivity: 40.9924 cm^3
• Polarizability: 14.3102255 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false