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

• ChemBase ID: 801223
• Molecular Formular: C8H7ClN2O
• Molecular Mass: 182.60698
• Monoisotopic Mass: 182.02469053
• SMILES: c1c(nc2CCNC(=O)c2c1)Cl
• Canonical SMILES: Clc1ccc2c(n1)CCNC2=O
• InChI: InChI=1S/C8H7ClN2O/c9-7-2-1-5-6(11-7)3-4-10-8(5)12/h1-2H,3-4H2,(H,10,12)
• InChIKey: CAXRNOBCSUDRMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5,6,7,8-tetrahydro-1,6-naphthyridin-5-one
• IUPAC Traditional name: 2-chloro-7,8-dihydro-6H-1,6-naphthyridin-5-one
• Synonyms: 2-CHLORO-7,8-DIHYDRO-1,6-NAPHTHYRIDIN-5(6H)-ONE

Database IDs

• CAS Number: 1226898-93-6

CALCULATED PROPERTIES

• Acid pKa: 13.551561
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7238233
• LogD (pH = 7.4): 0.72382325
• Log P: 0.72382355
• Molar Refractivity: 46.4741 cm^3
• Polarizability: 17.211317 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%