3-methylpyridine-4-carbaldehyde

• ChemBase ID: 18502
• Molecular Formular: C7H7NO
• Molecular Mass: 121.13658
• Monoisotopic Mass: 121.05276385
• SMILES: n1cc(c(C=O)cc1)C
• Canonical SMILES: O=Cc1ccncc1C
• InChI: InChI=1S/C7H7NO/c1-6-4-8-3-2-7(6)5-9/h2-5H,1H3
• InChIKey: JFFOBFAGCSLMSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylpyridine-4-carbaldehyde
• IUPAC Traditional name: 3-methylpyridine-4-carbaldehyde
• Synonyms: 3-METHYL-4-PYRIDINECARBOXALDEHYDE; 3-Methyl-pyridine-4-carbaldehyde

Database IDs

• CAS Number: 74663-96-0
• MDL Number: MFCD02181145
• PubChem SID: 160981809
• PubChem CID: 1501880

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9753471
• LogD (pH = 7.4): 0.981419
• Log P: 0.9814971
• Molar Refractivity: 35.5263 cm^3
• Polarizability: 13.0881195 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%