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

• ChemBase ID: 816231
• Molecular Formular: C8H8N2O
• Molecular Mass: 148.16192
• Monoisotopic Mass: 148.06366289
• SMILES: c1cnc2CCNC(=O)c2c1
• Canonical SMILES: O=C1NCCc2c1cccn2
• InChI: InChI=1S/C8H8N2O/c11-8-6-2-1-4-9-7(6)3-5-10-8/h1-2,4H,3,5H2,(H,10,11)
• InChIKey: GYQAXMJLFPXZAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 155058-02-9

CALCULATED PROPERTIES

• Acid pKa: 13.617967
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.10193346
• LogD (pH = 7.4): -0.10041792
• Log P: -0.100398324
• Molar Refractivity: 40.608 cm^3
• Polarizability: 15.225241 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%