6-(methylamino)pyridine-3-carbaldehyde

• ChemBase ID: 43253
• Molecular Formular: C7H8N2O
• Molecular Mass: 136.15122
• Monoisotopic Mass: 136.06366289
• SMILES: n1c(NC)ccc(c1)C=O
• Canonical SMILES: O=Cc1ccc(nc1)NC
• InChI: InChI=1S/C7H8N2O/c1-8-7-3-2-6(5-10)4-9-7/h2-5H,1H3,(H,8,9)
• InChIKey: JXCZNHSXCGRJGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(methylamino)pyridine-3-carbaldehyde
• IUPAC Traditional name: 6-(methylamino)pyridine-3-carbaldehyde
• Synonyms: 6-(Methylamino)nicotinaldehyde

Database IDs

• CAS Number: 72087-21-9
• MDL Number: MFCD09607923
• PubChem SID: 162048016
• PubChem CID: 18416298

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.30011675
• LogD (pH = 7.4): 0.5313052
• Log P: 0.5353114
• Molar Refractivity: 40.9924 cm^3
• Polarizability: 14.308646 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126 °C; 124-126°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%