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

• ChemBase ID: 232674
• Molecular Formular: C12H13ClN2O2
• Molecular Mass: 252.69682
• Monoisotopic Mass: 252.06655535
• SMILES: N1(C(C(=O)Nc2c1cccc2)(C)C)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1c2ccccc2NC(=O)C1(C)C
• InChI: InChI=1S/C12H13ClN2O2/c1-12(2)11(17)14-8-5-3-4-6-9(8)15(12)10(16)7-13/h3-6H,7H2,1-2H3,(H,14,17)
• InChIKey: CZNFMSHZFNILJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04619485
• PubChem SID: 164288584
• PubChem CID: 2487335

CALCULATED PROPERTIES

• Acid pKa: 12.117742
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5529355
• LogD (pH = 7.4): 1.5529277
• Log P: 1.5529356
• Molar Refractivity: 66.3012 cm^3
• Polarizability: 24.909613 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): 2.08

Product Information

• Purity: 95%