6-chloro-1,2-dihydro-1,8-naphthyridin-2-one

• ChemBase ID: 289263
• Molecular Formular: C8H5ClN2O
• Molecular Mass: 180.5911
• Monoisotopic Mass: 180.00904047
• SMILES: O=c1[nH]c2c(cc(Cl)cn2)cc1
• Canonical SMILES: Clc1cnc2c(c1)ccc(=O)[nH]2
• InChI: InChI=1S/C8H5ClN2O/c9-6-3-5-1-2-7(12)11-8(5)10-4-6/h1-4H,(H,10,11,12)
• InChIKey: IYWRHKRVRGDEMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-1,2-dihydro-1,8-naphthyridin-2-one
• IUPAC Traditional name: 6-chloro-1H-1,8-naphthyridin-2-one
• Synonyms: 6-Chloro-1,8-naphthyridin-2(1H)-one

Database IDs

• CAS Number: 127446-42-8
• MDL Number: MFCD18260370
• PubChem SID: 180674794
• PubChem CID: 14708128

CALCULATED PROPERTIES

• Acid pKa: 12.086414
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5778588
• LogD (pH = 7.4): 1.5779622
• Log P: 1.5779722
• Molar Refractivity: 48.2406 cm^3
• Polarizability: 17.178455 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%