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

• ChemBase ID: 285922
• Molecular Formular: C9H9ClN2O
• Molecular Mass: 196.63356
• Monoisotopic Mass: 196.0403406
• SMILES: N1(c2c(NC(=O)C1)cc(cc2)Cl)C
• Canonical SMILES: CN1CC(=O)Nc2c1ccc(c2)Cl
• InChI: InChI=1S/C9H9ClN2O/c1-12-5-9(13)11-7-4-6(10)2-3-8(7)12/h2-4H,5H2,1H3,(H,11,13)
• InChIKey: XTCKGSDBRKNEIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-4-methyl-1,2,3,4-tetrahydroquinoxalin-2-one
• IUPAC Traditional name: 7-chloro-4-methyl-1,3-dihydroquinoxalin-2-one
• Synonyms: 7-chloro-4-methyl-1,2,3,4-tetrahydroquinoxalin-2-one

Database IDs

• MDL Number: MFCD21602669
• PubChem SID: 180671453
• PubChem CID: 71721369

CALCULATED PROPERTIES

• Acid pKa: 12.877418
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6243737
• LogD (pH = 7.4): 1.6243724
• Log P: 1.6243738
• Molar Refractivity: 53.5953 cm^3
• Polarizability: 19.34677 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): 2.266

Product Information

• Purity: 95%