1,2,3,4-tetrahydro-2,6-naphthyridin-1-one

• ChemBase ID: 801126
• Molecular Formular: C8H8N2O
• Molecular Mass: 148.16192
• Monoisotopic Mass: 148.06366289
• SMILES: C1NC(=O)c2ccncc2C1
• Canonical SMILES: O=C1NCCc2c1ccnc2
• InChI: InChI=1S/C8H8N2O/c11-8-7-2-3-9-5-6(7)1-4-10-8/h2-3,5H,1,4H2,(H,10,11)
• InChIKey: YIMGABIUPXCLKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4-tetrahydro-2,6-naphthyridin-1-one
• IUPAC Traditional name: 3,4-dihydro-2H-2,6-naphthyridin-1-one
• Synonyms: 3,4-DIHYDRO-2,6-NAPHTHYRIDIN-1(2H)-ONE

Database IDs

• CAS Number: 58553-56-3

CALCULATED PROPERTIES

• Acid pKa: 13.934889
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.13244912
• LogD (pH = 7.4): -0.13024999
• Log P: -0.13022174
• Molar Refractivity: 41.1858 cm^3
• Polarizability: 15.224072 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%