5-bromo-6-fluoropyridine-3-carboxylic acid

• ChemBase ID: 288194
• Molecular Formular: C6H3BrFNO2
• Molecular Mass: 219.9959232
• Monoisotopic Mass: 218.93311856
• SMILES: O=C(O)c1cnc(F)c(Br)c1
• Canonical SMILES: OC(=O)c1cnc(c(c1)Br)F
• InChI: InChI=1S/C6H3BrFNO2/c7-4-1-3(6(10)11)2-9-5(4)8/h1-2H,(H,10,11)
• InChIKey: VZBMIACXKWJDNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-6-fluoropyridine-3-carboxylic acid
• IUPAC Traditional name: 5-bromo-6-fluoropyridine-3-carboxylic acid
• Synonyms: 5-Bromo-6-fluoronicotinic acid

Database IDs

• CAS Number: 29241-63-2
• MDL Number: MFCD11036154
• PubChem SID: 180673725
• PubChem CID: 45158843

CALCULATED PROPERTIES

• Acid pKa: 3.7314887
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.049842153
• LogD (pH = 7.4): -1.5739702
• Log P: 1.7185415
• Molar Refractivity: 40.0112 cm^3
• Polarizability: 14.762451 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%