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

• ChemBase ID: 293164
• Molecular Formular: C6H2BrClFNO2
• Molecular Mass: 254.4409832
• Monoisotopic Mass: 252.89414621
• SMILES: O=C(O)c1c(Cl)cnc(Br)c1F
• Canonical SMILES: OC(=O)c1c(Cl)cnc(c1F)Br
• InChI: InChI=1S/C6H2BrClFNO2/c7-5-4(9)3(6(11)12)2(8)1-10-5/h1H,(H,11,12)
• InChIKey: QRVYYWFRDLOAQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-chloro-3-fluoropyridine-4-carboxylic acid
• IUPAC Traditional name: 2-bromo-5-chloro-3-fluoropyridine-4-carboxylic acid
• Synonyms: 2-Bromo-5-chloro-3-fluoroisonicotinic acid

Database IDs

• CAS Number: 514798-01-7
• MDL Number: MFCD20921503
• PubChem SID: 180678695
• PubChem CID: 10999624

CALCULATED PROPERTIES

• Acid pKa: 4.257987
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.87021
• LogD (pH = 7.4): -0.8589988
• Log P: 2.1341774
• Molar Refractivity: 44.6435 cm^3
• Polarizability: 16.859049 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%