2,8-dimethyl-1-oxo-1H,2H-benzo[b]1,6-naphthyridine-4-carbaldehyde

• ChemBase ID: 232731
• Molecular Formular: C15H12N2O2
• Molecular Mass: 252.26798
• Monoisotopic Mass: 252.08987763
• SMILES: c12c(c(cn(c1=O)C)C=O)nc1c(c2)cc(cc1)C
• Canonical SMILES: O=Cc1cn(C)c(=O)c2c1nc1ccc(cc1c2)C
• InChI: InChI=1S/C15H12N2O2/c1-9-3-4-13-10(5-9)6-12-14(16-13)11(8-18)7-17(2)15(12)19/h3-8H,1-2H3
• InChIKey: UJIAGWLLJOTCDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,8-dimethyl-1-oxo-1H,2H-benzo[b]1,6-naphthyridine-4-carbaldehyde
• IUPAC Traditional name: 2,8-dimethyl-1-oxobenzo[b]1,6-naphthyridine-4-carbaldehyde
• Synonyms: 2,8-dimethyl-1-oxo-1,2-dihydrobenzo[b]-1,6-naphthyridine-4-carbaldehyde

Database IDs

• MDL Number: MFCD03976191
• PubChem SID: 164288641
• PubChem CID: 2424092

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.937232
• LogD (pH = 7.4): 1.9373022
• Log P: 1.9373031
• Molar Refractivity: 71.9968 cm^3
• Polarizability: 28.082182 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%