6-chloro-3-phenyl-1,2-dihydro-1,5-naphthyridin-2-one

• ChemBase ID: 65900
• Molecular Formular: C14H9ClN2O
• Molecular Mass: 256.68706
• Monoisotopic Mass: 256.0403406
• SMILES: c1c(nc2c(c1)[nH]c(=O)c(c2)c1ccccc1)Cl
• Canonical SMILES: Clc1ccc2c(n1)cc(c(=O)[nH]2)c1ccccc1
• InChI: InChI=1S/C14H9ClN2O/c15-13-7-6-11-12(16-13)8-10(14(18)17-11)9-4-2-1-3-5-9/h1-8H,(H,17,18)
• InChIKey: GNCGKMPJUFFJRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-3-phenyl-1,2-dihydro-1,5-naphthyridin-2-one
• IUPAC Traditional name: 6-chloro-3-phenyl-1H-1,5-naphthyridin-2-one
• Synonyms: 6-Chloro-3-phenyl-1,5-naphthyridin-2(1H)-one

Database IDs

• CAS Number: 1199556-78-9
• MDL Number: MFCD18434510
• PubChem SID: 162031639
• PubChem CID: 66524919

CALCULATED PROPERTIES

• Acid pKa: 12.317645
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.10544
• LogD (pH = 7.4): 3.1054356
• Log P: 3.1054406
• Molar Refractivity: 72.9934 cm^3
• Polarizability: 26.84082 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%