1-[(4-methylphenyl)methyl]-6-oxo-1,6-dihydropyridine-3-carbaldehyde

• ChemBase ID: 43400
• Molecular Formular: C14H13NO2
• Molecular Mass: 227.25852
• Monoisotopic Mass: 227.09462866
• SMILES: n1(c(=O)ccc(c1)C=O)Cc1ccc(cc1)C
• Canonical SMILES: O=Cc1ccc(=O)n(c1)Cc1ccc(cc1)C
• InChI: InChI=1S/C14H13NO2/c1-11-2-4-12(5-3-11)8-15-9-13(10-16)6-7-14(15)17/h2-7,9-10H,8H2,1H3
• InChIKey: MUUQUPKTRVSYFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methylphenyl)methyl]-6-oxo-1,6-dihydropyridine-3-carbaldehyde
• IUPAC Traditional name: 1-[(4-methylphenyl)methyl]-6-oxopyridine-3-carbaldehyde
• Synonyms: 1-(4-Methylbenzyl)-6-oxo-1,6-dihydro-3-pyridinecarbaldehyde; 1,6-Dihydro-1-(4-methylbenzyl)-6-oxopyridine-3-carboxaldehyde

Database IDs

• MDL Number: MFCD09817434
• PubChem SID: 162048163
• PubChem CID: 24213830

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.75487
• LogD (pH = 7.4): 1.75487
• Log P: 1.75487
• Molar Refractivity: 67.6696 cm^3
• Polarizability: 25.048426 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109 °C; 107-109°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%