6-(2-bromo-4-fluorophenoxy)pyridine-3-carboxylic acid

• ChemBase ID: 259767
• Molecular Formular: C12H7BrFNO3
• Molecular Mass: 312.0912832
• Monoisotopic Mass: 310.95933331
• SMILES: c1(C(=O)O)cnc(Oc2c(cc(cc2)F)Br)cc1
• Canonical SMILES: Fc1ccc(c(c1)Br)Oc1ccc(cn1)C(=O)O
• InChI: InChI=1S/C12H7BrFNO3/c13-9-5-8(14)2-3-10(9)18-11-4-1-7(6-15-11)12(16)17/h1-6H,(H,16,17)
• InChIKey: PGPHGIWPCDRYEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-bromo-4-fluorophenoxy)pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-(2-bromo-4-fluorophenoxy)pyridine-3-carboxylic acid
• Synonyms: 6-(2-bromo-4-fluorophenoxy)pyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD09730927
• PubChem SID: 164315677
• PubChem CID: 16784195

CALCULATED PROPERTIES

• Acid pKa: 3.7588723
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6769974
• LogD (pH = 7.4): 0.13837592
• Log P: 3.4193556
• Molar Refractivity: 65.5508 cm^3
• Polarizability: 24.820477 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.673

Product Information

• Purity: 95%