methyl 3-(4-benzyl-7-chloro-3-oxo-3,4-dihydroquinoxalin-2-yl)propanoate

• ChemBase ID: 230780
• Molecular Formular: C19H17ClN2O3
• Molecular Mass: 356.80288
• Monoisotopic Mass: 356.09277009
• SMILES: n1(c(=O)c(nc2c1ccc(c2)Cl)CCC(=O)OC)Cc1ccccc1
• Canonical SMILES: COC(=O)CCc1nc2cc(Cl)ccc2n(c1=O)Cc1ccccc1
• InChI: InChI=1S/C19H17ClN2O3/c1-25-18(23)10-8-15-19(24)22(12-13-5-3-2-4-6-13)17-9-7-14(20)11-16(17)21-15/h2-7,9,11H,8,10,12H2,1H3
• InChIKey: VXBLZBWPLSSLLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03965264
• PubChem SID: 164286690
• PubChem CID: 2386013

CALCULATED PROPERTIES

• Acid pKa: 18.503347
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3922732
• LogD (pH = 7.4): 3.3922956
• Log P: 3.3922958
• Molar Refractivity: 97.1503 cm^3
• Polarizability: 36.632435 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.175

Product Information

• Purity: 95%