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

• ChemBase ID: 813750
• Molecular Formular: C8H8N2O
• Molecular Mass: 148.16192
• Monoisotopic Mass: 148.06366289
• SMILES: C1(=O)NCc2ccncc2C1
• Canonical SMILES: O=C1NCc2c(C1)cncc2
• InChI: InChI=1S/C8H8N2O/c11-8-3-7-4-9-2-1-6(7)5-10-8/h1-2,4H,3,5H2,(H,10,11)
• InChIKey: PXOASSQTDFEUJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 37125-44-3

CALCULATED PROPERTIES

• Acid pKa: 13.584382
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.50501823
• LogD (pH = 7.4): -0.43963587
• Log P: -0.43871757
• Molar Refractivity: 40.4822 cm^3
• Polarizability: 15.430716 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%