3-(quinoxalin-2-yl)propanoic acid

• ChemBase ID: 24657
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: n1c2c(ncc1CCC(=O)O)cccc2
• Canonical SMILES: OC(=O)CCc1cnc2c(n1)cccc2
• InChI: InChI=1S/C11H10N2O2/c14-11(15)6-5-8-7-12-9-3-1-2-4-10(9)13-8/h1-4,7H,5-6H2,(H,14,15)
• InChIKey: NVVKLYVOIQWTAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(quinoxalin-2-yl)propanoic acid
• IUPAC Traditional name: 3-(quinoxalin-2-yl)propanoic acid
• Synonyms: 3-Quinoxalin-2-ylpropanoic acid

Database IDs

• MDL Number: MFCD09695641
• PubChem SID: 160987964
• PubChem CID: 292504

CALCULATED PROPERTIES

• Acid pKa: 4.1250124
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.13808885
• LogD (pH = 7.4): -1.8300029
• Log P: 1.2553113
• Molar Refractivity: 52.9352 cm^3
• Polarizability: 22.085022 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false