1,2-dihydro-1,6-naphthyridin-2-one

• ChemBase ID: 297429
• Molecular Formular: C8H6N2O
• Molecular Mass: 146.14604
• Monoisotopic Mass: 146.04801282
• SMILES: c1cc(=O)[nH]c2c1cncc2
• Canonical SMILES: O=c1ccc2c([nH]1)ccnc2
• InChI: InChI=1S/C8H6N2O/c11-8-2-1-6-5-9-4-3-7(6)10-8/h1-5H,(H,10,11)
• InChIKey: ZQKMVHXJWJNEQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dihydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: 1H-1,6-naphthyridin-2-one
• Synonyms: 1,6-Naphthyridin-2(1H)-one; 1,6-萘啶-2(1H)-酮

Database IDs

• CAS Number: 23616-29-7
• MDL Number: MFCD07781179
• PubChem SID: 180682960
• PubChem CID: 589674

CALCULATED PROPERTIES

• Acid pKa: 13.464454
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.1311732
• LogD (pH = 7.4): 0.37487057
• Log P: 0.3794699
• Molar Refractivity: 43.1223 cm^3
• Polarizability: 15.252912 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Air Sensitive
• TSCA Listed: 否

Product Information

• Purity: 97%