3-(4-benzyl-7-chloro-3-oxo-3,4-dihydroquinoxalin-2-yl)propanoic acid

• ChemBase ID: 230778
• Molecular Formular: C18H15ClN2O3
• Molecular Mass: 342.7763
• Monoisotopic Mass: 342.07712003
• SMILES: n1(c(=O)c(nc2c1ccc(c2)Cl)CCC(=O)O)Cc1ccccc1
• Canonical SMILES: OC(=O)CCc1nc2cc(Cl)ccc2n(c1=O)Cc1ccccc1
• InChI: InChI=1S/C18H15ClN2O3/c19-13-6-8-16-15(10-13)20-14(7-9-17(22)23)18(24)21(16)11-12-4-2-1-3-5-12/h1-6,8,10H,7,9,11H2,(H,22,23)
• InChIKey: RJPOKRWIBHUGTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-benzyl-7-chloro-3-oxo-3,4-dihydroquinoxalin-2-yl)propanoic acid
• IUPAC Traditional name: 3-(4-benzyl-7-chloro-3-oxoquinoxalin-2-yl)propanoic acid
• Synonyms: 3-(4-Benzyl-7-chloro-3-oxo-3,4-dihydro-quinoxalin-2-yl)-propionic acid

Database IDs

• MDL Number: MFCD03965247
• PubChem SID: 164286688
• PubChem CID: 2385952

CALCULATED PROPERTIES

• Acid pKa: 3.850013
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5914448
• LogD (pH = 7.4): 0.007184912
• Log P: 3.2464018
• Molar Refractivity: 92.3812 cm^3
• Polarizability: 34.549503 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.799

Product Information

• Purity: 95%