5-chloro-1,2,3,4-tetrahydro-1,6-naphthyridin-2-one

• ChemBase ID: 801752
• Molecular Formular: C8H7ClN2O
• Molecular Mass: 182.60698
• Monoisotopic Mass: 182.02469053
• SMILES: C1C(=O)Nc2ccnc(c2C1)Cl
• Canonical SMILES: Clc1nccc2c1CCC(=O)N2
• InChI: InChI=1S/C8H7ClN2O/c9-8-5-1-2-7(12)11-6(5)3-4-10-8/h3-4H,1-2H2,(H,11,12)
• InChIKey: QZEDGNBYPZPAGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1,2,3,4-tetrahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: 5-chloro-3,4-dihydro-1H-1,6-naphthyridin-2-one
• Synonyms: 5-CHLORO-3,4-DIHYDRO-1,6-NAPHTHYRIDIN-2(1H)-ONE

CALCULATED PROPERTIES

• Acid pKa: 13.138541
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1231093
• LogD (pH = 7.4): 1.1231668
• Log P: 1.1231682
• Molar Refractivity: 47.8951 cm^3
• Polarizability: 17.403757 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%