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

• ChemBase ID: 259205
• Molecular Formular: C15H13N3O2
• Molecular Mass: 267.28262
• Monoisotopic Mass: 267.10077667
• SMILES: N1(C(=O)c2ccc(N)cc2)c2c(NC(=O)C1)cccc2
• Canonical SMILES: O=C1Nc2ccccc2N(C1)C(=O)c1ccc(cc1)N
• InChI: InChI=1S/C15H13N3O2/c16-11-7-5-10(6-8-11)15(20)18-9-14(19)17-12-3-1-2-4-13(12)18/h1-8H,9,16H2,(H,17,19)
• InChIKey: RFSDXZPQSKURJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-aminobenzoyl)-1,2,3,4-tetrahydroquinoxalin-2-one
• IUPAC Traditional name: 4-(4-aminobenzoyl)-1,3-dihydroquinoxalin-2-one
• Synonyms: 4-[(4-aminophenyl)carbonyl]-1,2,3,4-tetrahydroquinoxalin-2-one

Database IDs

• MDL Number: MFCD11857987
• PubChem SID: 164315115
• PubChem CID: 10683255

CALCULATED PROPERTIES

• Acid pKa: 12.312648
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0385108
• LogD (pH = 7.4): 1.039295
• Log P: 1.0393101
• Molar Refractivity: 77.7117 cm^3
• Polarizability: 28.227684 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 286 - 288°C
• Hydrophobicity(logP): 0.907

Product Information

• Purity: 95%