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

• ChemBase ID: 294895
• Molecular Formular: C8H8N2O
• Molecular Mass: 148.16192
• Monoisotopic Mass: 148.06366289
• SMILES: O=C1NCCc2c1nccc2
• Canonical SMILES: O=C1NCCc2c1nccc2
• InChI: InChI=1S/C8H8N2O/c11-8-7-6(3-5-10-8)2-1-4-9-7/h1-2,4H,3,5H2,(H,10,11)
• InChIKey: FACHEWJELYJLGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 301666-63-7
• MDL Number: MFCD16658787
• PubChem SID: 180680426
• PubChem CID: 22180515

CALCULATED PROPERTIES

• Acid pKa: 14.3468275
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.2556158
• LogD (pH = 7.4): 0.25562838
• Log P: 0.2556286
• Molar Refractivity: 40.8138 cm^3
• Polarizability: 15.229525 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%