quinoxaline-5-carboxylic acid

• ChemBase ID: 51856
• Molecular Formular: C9H6N2O2
• Molecular Mass: 174.15614
• Monoisotopic Mass: 174.04292744
• SMILES: c1(c2nccnc2ccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cccc2c1nccn2
• InChI: InChI=1S/C9H6N2O2/c12-9(13)6-2-1-3-7-8(6)11-5-4-10-7/h1-5H,(H,12,13)
• InChIKey: QLZNISOPACYKOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: quinoxaline-5-carboxylic acid
• IUPAC Traditional name: quinoxaline-5-carboxylic acid
• Synonyms: 5-Carboxyquinoxaline; Quinoxaline-5-carboxylic acid

Database IDs

• CAS Number: 6924-66-9
• MDL Number: MFCD02854494
• PubChem SID: 162056619
• PubChem CID: 776833

CALCULATED PROPERTIES

• Acid pKa: 3.6743639
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8670472
• LogD (pH = 7.4): -2.3590136
• Log P: 0.9566613
• Molar Refractivity: 44.7066 cm^3
• Polarizability: 18.384285 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 98%