3-bromo-5-fluoropyridine-4-carboxylic acid

• ChemBase ID: 288170
• Molecular Formular: C6H3BrFNO2
• Molecular Mass: 219.9959232
• Monoisotopic Mass: 218.93311856
• SMILES: O=C(O)c1c(F)cncc1Br
• Canonical SMILES: OC(=O)c1c(F)cncc1Br
• InChI: InChI=1S/C6H3BrFNO2/c7-3-1-9-2-4(8)5(3)6(10)11/h1-2H,(H,10,11)
• InChIKey: MKWGICBLFLGJBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-fluoropyridine-4-carboxylic acid
• IUPAC Traditional name: 3-bromo-5-fluoropyridine-4-carboxylic acid
• Synonyms: 3-Bromo-5-fluoroisonicotinic acid

Database IDs

• CAS Number: 955372-86-8
• MDL Number: MFCD13181633
• PubChem SID: 180673701
• PubChem CID: 50990491

CALCULATED PROPERTIES

• Acid pKa: 4.293137
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.09363375
• LogD (pH = 7.4): -1.6433742
• Log P: 1.3246108
• Molar Refractivity: 38.9965 cm^3
• Polarizability: 14.760471 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%