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

• ChemBase ID: 800479
• Molecular Formular: C8H7ClN2O
• Molecular Mass: 182.60698
• Monoisotopic Mass: 182.02469053
• SMILES: C1NC(=O)c2cnc(cc2C1)Cl
• Canonical SMILES: Clc1ncc2c(c1)CCNC2=O
• InChI: InChI=1S/C8H7ClN2O/c9-7-3-5-1-2-10-8(12)6(5)4-11-7/h3-4H,1-2H2,(H,10,12)
• InChIKey: HIYMBIVPJMPXMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-1,2,3,4-tetrahydro-2,7-naphthyridin-1-one
• IUPAC Traditional name: 6-chloro-3,4-dihydro-2H-2,7-naphthyridin-1-one
• Synonyms: 6-CHLORO-3,4-DIHYDRO-2,7-NAPHTHYRIDIN-1(2H)-ONE

Database IDs

• CAS Number: 1260664-25-2

CALCULATED PROPERTIES

• Acid pKa: 13.543936
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6939995
• LogD (pH = 7.4): 0.6939998
• Log P: 0.6940001
• Molar Refractivity: 47.0519 cm^3
• Polarizability: 17.210733 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%