5,6-dihydro-1,6-naphthyridin-5-one

• ChemBase ID: 61488
• Molecular Formular: C8H6N2O
• Molecular Mass: 146.14604
• Monoisotopic Mass: 146.04801282
• SMILES: c1ccc2c(n1)cc[nH]c2=O
• Canonical SMILES: O=c1[nH]ccc2c1cccn2
• InChI: InChI=1S/C8H6N2O/c11-8-6-2-1-4-9-7(6)3-5-10-8/h1-5H,(H,10,11)
• InChIKey: WTYLPQUOPMMOQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dihydro-1,6-naphthyridin-5-one
• IUPAC Traditional name: 6H-1,6-naphthyridin-5-one
• Synonyms: 1,6-Naphthyridin-5(6H)-one

Database IDs

• CAS Number: 23616-31-1
• MDL Number: MFCD08567947
• PubChem SID: 162027229
• PubChem CID: 5520368

CALCULATED PROPERTIES

• Acid pKa: 12.266759
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.33706123
• LogD (pH = 7.4): 0.34017327
• Log P: 0.3402184
• Molar Refractivity: 40.8318 cm^3
• Polarizability: 15.054938 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%