2-[3-(1-methyl-1H-imidazol-2-yl)-2-oxo-1,2-dihydroquinoxalin-1-yl]acetic acid

• ChemBase ID: 249349
• Molecular Formular: C14H12N4O3
• Molecular Mass: 284.27008
• Monoisotopic Mass: 284.09094026
• SMILES: c1(c(=O)n(c2c(n1)cccc2)CC(=O)O)c1n(ccn1)C
• Canonical SMILES: OC(=O)Cn1c(=O)c(nc2c1cccc2)c1nccn1C
• InChI: InChI=1S/C14H12N4O3/c1-17-7-6-15-13(17)12-14(21)18(8-11(19)20)10-5-3-2-4-9(10)16-12/h2-7H,8H2,1H3,(H,19,20)
• InChIKey: IJDBIGYYIDVADZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(1-methyl-1H-imidazol-2-yl)-2-oxo-1,2-dihydroquinoxalin-1-yl]acetic acid
• IUPAC Traditional name: [3-(1-methylimidazol-2-yl)-2-oxoquinoxalin-1-yl]acetic acid
• Synonyms: [3-(1-methyl-1H-imidazol-2-yl)-2-oxoquinoxalin-1(2H)-yl]acetic acid

Database IDs

• MDL Number: MFCD06655727
• PubChem SID: 164305259
• PubChem CID: 4962301

CALCULATED PROPERTIES

• Acid pKa: 3.1839764
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3311584
• LogD (pH = 7.4): -2.6785798
• Log P: 0.04485148
• Molar Refractivity: 75.7498 cm^3
• Polarizability: 27.613068 Å^3
• Polar Surface Area: 87.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.615

Product Information

• Purity: 95%