5-methylpyridine-2-carbaldehyde

• ChemBase ID: 58680
• Molecular Formular: C7H7NO
• Molecular Mass: 121.13658
• Monoisotopic Mass: 121.05276385
• SMILES: c1(cnc(cc1)C=O)C
• Canonical SMILES: O=Cc1ccc(cn1)C
• InChI: InChI=1S/C7H7NO/c1-6-2-3-7(5-9)8-4-6/h2-5H,1H3
• InChIKey: SARODJOLCPBJHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methylpyridine-2-carbaldehyde
• IUPAC Traditional name: 5-methylpyridine-2-carbaldehyde
• Synonyms: 5-Methylpyridine-2-carbaldehyde; 5-Methylpicolinaldehyde; 5-METHYLPYRIDINE-2-CARBOXALDEHYDE

Database IDs

• CAS Number: 4985-92-6; 35152-18-2
• MDL Number: MFCD07367942
• PubChem SID: 162063443
• PubChem CID: 10464339

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6442649
• LogD (pH = 7.4): 1.6558899
• Log P: 1.6560402
• Molar Refractivity: 35.1411 cm^3
• Polarizability: 13.0920105 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39 - 41°C; LMS / Bp: 208 @760mmHg (lit) °C
• Hydrophobicity(logP): 1.067

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%; 97%; 98%