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

• ChemBase ID: 796057
• Molecular Formular: C8H5ClN2O
• Molecular Mass: 180.5911
• Monoisotopic Mass: 180.00904047
• SMILES: c1c(=O)[nH]c2cnc(cc2c1)Cl
• Canonical SMILES: Clc1ncc2c(c1)ccc(=O)[nH]2
• InChI: InChI=1S/C8H5ClN2O/c9-7-3-5-1-2-8(12)11-6(5)4-10-7/h1-4H,(H,11,12)
• InChIKey: NRUPILJTHVRVPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-1,2-dihydro-1,7-naphthyridin-2-one
• IUPAC Traditional name: 6-chloro-1H-1,7-naphthyridin-2-one
• Synonyms: 1,7-Naphthyridin-2(1H)-one, 6-chloro- 6-chloro-1,7-naphthyridin-2(1H)-one

Database IDs

• CAS Number: 93493-68-6

CALCULATED PROPERTIES

• Acid pKa: 12.692282
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2036867
• LogD (pH = 7.4): 1.2036896
• Log P: 1.2036917
• Molar Refractivity: 48.9884 cm^3
• Polarizability: 17.220531 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%