7-chloro-1,2,3,4-tetrahydroquinoxalin-2-one

• ChemBase ID: 800950
• Molecular Formular: C8H7ClN2O
• Molecular Mass: 182.60698
• Monoisotopic Mass: 182.02469053
• SMILES: c1(cc2c(cc1)NCC(=O)N2)Cl
• Canonical SMILES: Clc1cc2NC(=O)CNc2cc1
• InChI: InChI=1S/C8H7ClN2O/c9-5-1-2-6-7(3-5)11-8(12)4-10-6/h1-3,10H,4H2,(H,11,12)
• InChIKey: FYSLFQDLMDRXNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-1,2,3,4-tetrahydroquinoxalin-2-one
• IUPAC Traditional name: 7-chloro-3,4-dihydro-1H-quinoxalin-2-one
• Synonyms: 7-Chloro-3,4-dihydro-1H-quinoxalin-2-one

Database IDs

• CAS Number: 66367-05-3

CALCULATED PROPERTIES

• Acid pKa: 12.929261
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.98906493
• LogD (pH = 7.4): 0.98910624
• Log P: 0.989108
• Molar Refractivity: 49.3605 cm^3
• Polarizability: 17.517773 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%