4-(2-chloroacetyl)-1,2,3,4-tetrahydroquinoxalin-2-one

• ChemBase ID: 11438
• Molecular Formular: C10H9ClN2O2
• Molecular Mass: 224.64366
• Monoisotopic Mass: 224.03525522
• SMILES: N1(c2c(NC(=O)C1)cccc2)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1CC(=O)Nc2c1cccc2
• InChI: InChI=1S/C10H9ClN2O2/c11-5-10(15)13-6-9(14)12-7-3-1-2-4-8(7)13/h1-4H,5-6H2,(H,12,14)
• InChIKey: RNGJPXOEWSLROI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chloroacetyl)-1,2,3,4-tetrahydroquinoxalin-2-one
• IUPAC Traditional name: 4-(2-chloroacetyl)-1,3-dihydroquinoxalin-2-one
• Synonyms: 4-(2-Chloro-acetyl)-3,4-dihydro-1H-quinoxalin-2-one

Database IDs

• CAS Number: 436088-67-4
• MDL Number: MFCD00522774
• PubChem SID: 160974745
• PubChem CID: 3146206

CALCULATED PROPERTIES

• Acid pKa: 12.319842
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5514054
• LogD (pH = 7.4): 0.5514005
• Log P: 0.55140543
• Molar Refractivity: 57.094 cm^3
• Polarizability: 21.254524 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 119°C
• Hydrophobicity(logP): 1.042

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%