3-chloro-5,6,7,8-tetrahydro-1,6-naphthyridin-5-one

• ChemBase ID: 800471
• Molecular Formular: C8H7ClN2O
• Molecular Mass: 182.60698
• Monoisotopic Mass: 182.02469053
• SMILES: c1(cnc2CCNC(=O)c2c1)Cl
• Canonical SMILES: Clc1cc2C(=O)NCCc2nc1
• InChI: InChI=1S/C8H7ClN2O/c9-5-3-6-7(11-4-5)1-2-10-8(6)12/h3-4H,1-2H2,(H,10,12)
• InChIKey: KNRFQOXFHZRRRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5,6,7,8-tetrahydro-1,6-naphthyridin-5-one
• IUPAC Traditional name: 3-chloro-7,8-dihydro-6H-1,6-naphthyridin-5-one
• Synonyms: 3-CHLORO-7,8-DIHYDRO-1,6-NAPHTHYRIDIN-5(6H)-ONE

CALCULATED PROPERTIES

• Acid pKa: 13.249619
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5036227
• LogD (pH = 7.4): 0.50364554
• Log P: 0.5036464
• Molar Refractivity: 45.4128 cm^3
• Polarizability: 17.164927 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%