1-benzyl-5-chloro-6-oxo-1,6-dihydropyridine-3-carbaldehyde

• ChemBase ID: 43765
• Molecular Formular: C13H10ClNO2
• Molecular Mass: 247.677
• Monoisotopic Mass: 247.04000625
• SMILES: n1(c(=O)c(cc(c1)C=O)Cl)Cc1ccccc1
• Canonical SMILES: O=Cc1cn(Cc2ccccc2)c(=O)c(c1)Cl
• InChI: InChI=1S/C13H10ClNO2/c14-12-6-11(9-16)8-15(13(12)17)7-10-4-2-1-3-5-10/h1-6,8-9H,7H2
• InChIKey: HQWQYLKUXAWNRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-5-chloro-6-oxo-1,6-dihydropyridine-3-carbaldehyde
• IUPAC Traditional name: 1-benzyl-5-chloro-6-oxopyridine-3-carbaldehyde
• Synonyms: 1-Benzyl-5-chloro-6-oxo-1,6-dihydro-3-pyridinecarbaldehyde

Database IDs

• MDL Number: MFCD11553029
• PubChem SID: 162048528
• PubChem CID: 36995458

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9022343
• LogD (pH = 7.4): 1.9022343
• Log P: 1.9022343
• Molar Refractivity: 67.4197 cm^3
• Polarizability: 25.136568 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 75 °C; 73-75°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%