7-methyl-1,2,3,4-tetrahydro-1,8-naphthyridin-2-one

• ChemBase ID: 814467
• Molecular Formular: C9H10N2O
• Molecular Mass: 162.1885
• Monoisotopic Mass: 162.07931295
• SMILES: C1C(=O)Nc2nc(ccc2C1)C
• Canonical SMILES: Cc1ccc2c(n1)NC(=O)CC2
• InChI: InChI=1S/C9H10N2O/c1-6-2-3-7-4-5-8(12)11-9(7)10-6/h2-3H,4-5H2,1H3,(H,10,11,12)
• InChIKey: UXHIBYLONSGIOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-1,2,3,4-tetrahydro-1,8-naphthyridin-2-one
• IUPAC Traditional name: 7-methyl-3,4-dihydro-1H-1,8-naphthyridin-2-one
• Synonyms: 7-methyl-3,4-dihydro-1,8-naphthyridin-2(1H)-one

Database IDs

• CAS Number: 959616-99-0

CALCULATED PROPERTIES

• Acid pKa: 12.009053
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.97076166
• LogD (pH = 7.4): 1.0240375
• Log P: 1.0247741
• Molar Refractivity: 46.934 cm^3
• Polarizability: 17.190058 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%