7-chloro-1,2-dihydro-1,8-naphthyridin-2-one

• ChemBase ID: 798876
• Molecular Formular: C8H5ClN2O
• Molecular Mass: 180.5911
• Monoisotopic Mass: 180.00904047
• SMILES: c1c(=O)[nH]c2nc(ccc2c1)Cl
• Canonical SMILES: Clc1ccc2c(n1)[nH]c(=O)cc2
• InChI: InChI=1S/C8H5ClN2O/c9-6-3-1-5-2-4-7(12)11-8(5)10-6/h1-4H,(H,10,11,12)
• InChIKey: VOFMYNBQUTUEOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-1,2-dihydro-1,8-naphthyridin-2-one
• IUPAC Traditional name: 7-chloro-1H-1,8-naphthyridin-2-one
• Synonyms: 7-chloro-1,8-naphthyridin-2(1H)-one

Database IDs

• CAS Number: 15944-34-0

CALCULATED PROPERTIES

• Acid pKa: 11.986069
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7981483
• LogD (pH = 7.4): 1.7981386
• Log P: 1.7981493
• Molar Refractivity: 49.3019 cm^3
• Polarizability: 17.225723 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%