2-methylpyridine-4-carbaldehyde

• ChemBase ID: 71070
• Molecular Formular: C7H7NO
• Molecular Mass: 121.13658
• Monoisotopic Mass: 121.05276385
• SMILES: n1c(cc(C=O)cc1)C
• Canonical SMILES: O=Cc1ccnc(c1)C
• InChI: InChI=1S/C7H7NO/c1-6-4-7(5-9)2-3-8-6/h2-5H,1H3
• InChIKey: SUMAWDZJEIQACJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpyridine-4-carbaldehyde
• IUPAC Traditional name: 2-methylpyridine-4-carbaldehyde
• Synonyms: 2-Methylpyridine-4-carbaldehyde; 2-Methylisonicotinaldehyde

Database IDs

• CAS Number: 63875-01-4
• MDL Number: MFCD06410683
• PubChem SID: 162036776
• PubChem CID: 2763000

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.58950114
• LogD (pH = 7.4): 0.59931916
• Log P: 0.5994459
• Molar Refractivity: 35.0766 cm^3
• Polarizability: 13.087653 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%; 97%; 98%