5-chloro-1,2,3,4-tetrahydro-2,7-naphthyridin-1-one

• ChemBase ID: 800484
• Molecular Formular: C8H7ClN2O
• Molecular Mass: 182.60698
• Monoisotopic Mass: 182.02469053
• SMILES: C1NC(=O)c2cncc(c2C1)Cl
• Canonical SMILES: O=C1NCCc2c1cncc2Cl
• InChI: InChI=1S/C8H7ClN2O/c9-7-4-10-3-6-5(7)1-2-11-8(6)12/h3-4H,1-2H2,(H,11,12)
• InChIKey: JTUSJWRGQFGAQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1,2,3,4-tetrahydro-2,7-naphthyridin-1-one
• IUPAC Traditional name: 5-chloro-3,4-dihydro-2H-2,7-naphthyridin-1-one
• Synonyms: 5-CHLORO-3,4-DIHYDRO-2,7-NAPHTHYRIDIN-1(2H)-ONE

CALCULATED PROPERTIES

• Acid pKa: 13.245722
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.47375086
• LogD (pH = 7.4): 0.47382146
• Log P: 0.47382292
• Molar Refractivity: 45.9906 cm^3
• Polarizability: 17.166805 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%