1-(2-methyl-1,6-naphthyridin-3-yl)ethan-1-one

• ChemBase ID: 10144
• Molecular Formular: C11H10N2O
• Molecular Mass: 186.2099
• Monoisotopic Mass: 186.07931295
• SMILES: c1(c(nc2c(c1)cncc2)C)C(=O)C
• Canonical SMILES: CC(=O)c1cc2cnccc2nc1C
• InChI: InChI=1S/C11H10N2O/c1-7-10(8(2)14)5-9-6-12-4-3-11(9)13-7/h3-6H,1-2H3
• InChIKey: IKNXDFVOTFRCCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methyl-1,6-naphthyridin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(2-methyl-1,6-naphthyridin-3-yl)ethanone
• Synonyms: 3-Acetyl-2-methyl-1,6-naphthyridine

Database IDs

• CAS Number: 52816-65-6
• MDL Number: MFCD00202914
• PubChem SID: 160973451
• PubChem CID: 2735256

CALCULATED PROPERTIES

• Acid pKa: 15.606498
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.58114773
• LogD (pH = 7.4): 0.6019726
• Log P: 0.60224575
• Molar Refractivity: 52.8167 cm^3
• Polarizability: 21.563377 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106-108°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false