2-(quinoxalin-6-yl)acetic acid

• ChemBase ID: 63919
• Molecular Formular: C10H8N2O2
• Molecular Mass: 188.18272
• Monoisotopic Mass: 188.05857751
• SMILES: c12nccnc1ccc(c2)CC(=O)O
• Canonical SMILES: OC(=O)Cc1ccc2c(c1)nccn2
• InChI: InChI=1S/C10H8N2O2/c13-10(14)6-7-1-2-8-9(5-7)12-4-3-11-8/h1-5H,6H2,(H,13,14)
• InChIKey: NRRFVLPMUSJDJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(quinoxalin-6-yl)acetic acid
• IUPAC Traditional name: quinoxalin-6-ylacetic acid; (quinoxalin-6-yl)acetic acid
• Synonyms: Quinoxaline-6-acetic acid; 6-(Carboxymethyl)quinoxaline; (Quinoxalin-6-yl)acetic acid

Database IDs

• CAS Number: 473932-16-0
• MDL Number: MFCD09880609
• PubChem SID: 162029658
• PubChem CID: 18436916

CALCULATED PROPERTIES

• Acid pKa: 3.9325974
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6460917
• LogD (pH = 7.4): -2.2642694
• Log P: 0.93682665
• Molar Refractivity: 48.758 cm^3
• Polarizability: 20.240883 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%