7-fluoroquinoxaline-5-carboxylic acid

• ChemBase ID: 261760
• Molecular Formular: C9H5FN2O2
• Molecular Mass: 192.1466032
• Monoisotopic Mass: 192.03350563
• SMILES: c1(c2c(cc(c1)F)nccn2)C(=O)O
• Canonical SMILES: Fc1cc2nccnc2c(c1)C(=O)O
• InChI: InChI=1S/C9H5FN2O2/c10-5-3-6(9(13)14)8-7(4-5)11-1-2-12-8/h1-4H,(H,13,14)
• InChIKey: IKEZHSGHMHHGMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoroquinoxaline-5-carboxylic acid
• IUPAC Traditional name: 7-fluoroquinoxaline-5-carboxylic acid
• Synonyms: 7-fluoroquinoxaline-5-carboxylic acid

Database IDs

• MDL Number: MFCD12912979
• PubChem SID: 164317670
• PubChem CID: 45791889

CALCULATED PROPERTIES

• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 2.4849794
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8118554
• LogD (pH = 7.4): -2.4131887
• Log P: 1.0993632
• Molar Refractivity: 44.923 cm^3
• Polarizability: 18.09444 Å^3

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 1.535

Product Information

• Purity: 95%