2-methyl-5,6,7,8-tetrahydro-1,6-naphthyridin-5-one

• ChemBase ID: 800470
• Molecular Formular: C9H10N2O
• Molecular Mass: 162.1885
• Monoisotopic Mass: 162.07931295
• SMILES: c1c(nc2CCNC(=O)c2c1)C
• Canonical SMILES: Cc1ccc2c(n1)CCNC2=O
• InChI: InChI=1S/C9H10N2O/c1-6-2-3-7-8(11-6)4-5-10-9(7)12/h2-3H,4-5H2,1H3,(H,10,12)
• InChIKey: IMUBKYSLTHUPPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5,6,7,8-tetrahydro-1,6-naphthyridin-5-one
• IUPAC Traditional name: 2-methyl-7,8-dihydro-6H-1,6-naphthyridin-5-one
• Synonyms: 2-METHYL-7,8-DIHYDRO-1,6-NAPHTHYRIDIN-5(6H)-ONE

CALCULATED PROPERTIES

• Acid pKa: 13.924
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.022331055
• LogD (pH = 7.4): 0.030861847
• Log P: 0.030971846
• Molar Refractivity: 45.1995 cm^3
• Polarizability: 16.986416 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%