1,2,3,4-tetrahydro-1,8-naphthyridin-2-one

• ChemBase ID: 63584
• Molecular Formular: C8H8N2O
• Molecular Mass: 148.16192
• Monoisotopic Mass: 148.06366289
• SMILES: N1c2ncccc2CCC1=O
• Canonical SMILES: O=C1CCc2c(N1)nccc2
• InChI: InChI=1S/C8H8N2O/c11-7-4-3-6-2-1-5-9-8(6)10-7/h1-2,5H,3-4H2,(H,9,10,11)
• InChIKey: KQJVDEBWHJRJBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4-tetrahydro-1,8-naphthyridin-2-one
• IUPAC Traditional name: 3,4-dihydro-1H-1,8-naphthyridin-2-one
• Synonyms: 3,4-Dihydro-1H-[1,8]naphthyridin-2-one

Database IDs

• CAS Number: 40000-79-1
• MDL Number: MFCD05664026
• PubChem SID: 162029323
• PubChem CID: 15926040

CALCULATED PROPERTIES

• Acid pKa: 12.002739
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.88318175
• LogD (pH = 7.4): 0.893263
• Log P: 0.89340395
• Molar Refractivity: 42.3425 cm^3
• Polarizability: 15.427574 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%