3-(trifluoromethyl)quinoxaline-2-carboxylic acid

• ChemBase ID: 65468
• Molecular Formular: C10H5F3N2O2
• Molecular Mass: 242.1541096
• Monoisotopic Mass: 242.03031207
• SMILES: c1(nc2c(nc1C(=O)O)cccc2)C(F)(F)F
• Canonical SMILES: OC(=O)c1nc2ccccc2nc1C(F)(F)F
• InChI: InChI=1S/C10H5F3N2O2/c11-10(12,13)8-7(9(16)17)14-5-3-1-2-4-6(5)15-8/h1-4H,(H,16,17)
• InChIKey: CALWBEPGJZCNIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trifluoromethyl)quinoxaline-2-carboxylic acid
• IUPAC Traditional name: 3-(trifluoromethyl)quinoxaline-2-carboxylic acid
• Synonyms: 3-(Trifluoromethyl)quinoxaline-2-carboxylic acid

Database IDs

• MDL Number: MFCD11869266
• PubChem SID: 162031207
• PubChem CID: 66545091

CALCULATED PROPERTIES

• Acid pKa: 3.135698
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.26222283
• LogD (pH = 7.4): -0.8509536
• Log P: 2.6062105
• Molar Refractivity: 49.9363 cm^3
• Polarizability: 19.626934 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 (dec) °C; 164°C(dec)

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%