2,8-dihydro-1,8-naphthyridin-2-one

• ChemBase ID: 63583
• Molecular Formular: C8H6N2O
• Molecular Mass: 146.14604
• Monoisotopic Mass: 146.04801282
• SMILES: c1c[nH]c2c(c1)ccc(=O)n2
• Canonical SMILES: O=c1ccc2c(n1)[nH]ccc2
• InChI: InChI=1S/C8H6N2O/c11-7-4-3-6-2-1-5-9-8(6)10-7/h1-5H,(H,9,10,11)
• InChIKey: ZFRUGZMCGCYBRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,8-dihydro-1,8-naphthyridin-2-one
• IUPAC Traditional name: 8H-1,8-naphthyridin-2-one
• Synonyms: 8H-1,8-Naphthyridin-2-one

Database IDs

• CAS Number: 15936-09-1
• MDL Number: MFCD08234743
• PubChem SID: 162029322
• PubChem CID: 299643

CALCULATED PROPERTIES

• Acid pKa: 12.195568
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.13734919
• LogD (pH = 7.4): -0.13726385
• Log P: -0.13725634
• Molar Refractivity: 43.1424 cm^3
• Polarizability: 15.221265 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%