1,2-dihydro-2,7-naphthyridin-1-one

• ChemBase ID: 63160
• Molecular Formular: C8H6N2O
• Molecular Mass: 146.14604
• Monoisotopic Mass: 146.04801282
• SMILES: n1cc2c(=O)[nH]ccc2cc1
• Canonical SMILES: O=c1[nH]ccc2c1cncc2
• InChI: InChI=1S/C8H6N2O/c11-8-7-5-9-3-1-6(7)2-4-10-8/h1-5H,(H,10,11)
• InChIKey: GCCFYOUSCICNCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dihydro-2,7-naphthyridin-1-one
• IUPAC Traditional name: 2H-2,7-naphthyridin-1-one
• Synonyms: 2H-2,7-Naphthyridin-1-one; 2,7-NAPHTHYRIDIN-1(2H)-ONE

Database IDs

• CAS Number: 67988-50-5
• MDL Number: MFCD11877928
• PubChem SID: 162028899
• PubChem CID: 820151

CALCULATED PROPERTIES

• Acid pKa: 12.519017
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.09323468
• LogD (pH = 7.4): 0.10638348
• Log P: 0.1065573
• Molar Refractivity: 41.2789 cm^3
• Polarizability: 15.051607 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%