7-fluoro-2,3-dimethylquinoxaline-5-carboxylic acid

• ChemBase ID: 261207
• Molecular Formular: C11H9FN2O2
• Molecular Mass: 220.1997632
• Monoisotopic Mass: 220.06480576
• SMILES: c1(c2nc(c(nc2cc(c1)F)C)C)C(=O)O
• Canonical SMILES: Fc1cc2nc(C)c(nc2c(c1)C(=O)O)C
• InChI: InChI=1S/C11H9FN2O2/c1-5-6(2)14-10-8(11(15)16)3-7(12)4-9(10)13-5/h3-4H,1-2H3,(H,15,16)
• InChIKey: HRAZJYRYYFOCNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-2,3-dimethylquinoxaline-5-carboxylic acid
• IUPAC Traditional name: 7-fluoro-2,3-dimethylquinoxaline-5-carboxylic acid
• Synonyms: 7-fluoro-2,3-dimethylquinoxaline-5-carboxylic acid

Database IDs

• MDL Number: MFCD12912816
• PubChem SID: 164317117
• PubChem CID: 45791737

CALCULATED PROPERTIES

• Acid pKa: 2.606444
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5349935
• LogD (pH = 7.4): -2.1497214
• Log P: 1.3621036
• Molar Refractivity: 54.106 cm^3
• Polarizability: 21.6023 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 226 - 228°C
• Hydrophobicity(logP): 2.483

Product Information

• Purity: 95%