5-chloro-1,2-dihydro-2,6-naphthyridin-1-one

• ChemBase ID: 800576
• Molecular Formular: C8H5ClN2O
• Molecular Mass: 180.5911
• Monoisotopic Mass: 180.00904047
• SMILES: c1[nH]c(=O)c2ccnc(c2c1)Cl
• Canonical SMILES: Clc1nccc2c1cc[nH]c2=O
• InChI: InChI=1S/C8H5ClN2O/c9-7-5-1-4-11-8(12)6(5)2-3-10-7/h1-4H,(H,11,12)
• InChIKey: GVXDLEMAFAXTOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1260671-09-7

CALCULATED PROPERTIES

• Acid pKa: 12.573991
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9307788
• LogD (pH = 7.4): 0.9307766
• Log P: 0.93077916
• Molar Refractivity: 47.145 cm^3
• Polarizability: 17.035425 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%