6,8-dichloro-1,2-dihydro-2,7-naphthyridin-1-one hydrochloride

• ChemBase ID: 293305
• Molecular Formular: C8H5Cl3N2O
• Molecular Mass: 251.4971
• Monoisotopic Mass: 249.94674583
• SMILES: O=c1[nH]ccc2cc(Cl)nc(Cl)c12.Cl
• Canonical SMILES: Clc1cc2cc[nH]c(=O)c2c(n1)Cl.Cl
• InChI: InChI=1S/C8H4Cl2N2O.ClH/c9-5-3-4-1-2-11-8(13)6(4)7(10)12-5;/h1-3H,(H,11,13);1H
• InChIKey: GQEAMEJWZJJXNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,8-dichloro-1,2-dihydro-2,7-naphthyridin-1-one hydrochloride
• IUPAC Traditional name: 6,8-dichloro-2H-2,7-naphthyridin-1-one hydrochloride
• Synonyms: 6,8-Dichloro-2,7-naphthyridin-1(2H)-one hydrochloride

Database IDs

• CAS Number: 1175559-45-1
• PubChem SID: 180678836
• PubChem CID: 71627058

CALCULATED PROPERTIES

• Acid pKa: 12.304684
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.755001
• LogD (pH = 7.4): 1.7549962
• Log P: 1.755001
• Molar Refractivity: 53.0111 cm^3
• Polarizability: 19.056757 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%