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

• ChemBase ID: 260004
• Molecular Formular: C12H7BrFNO3
• Molecular Mass: 312.0912832
• Monoisotopic Mass: 310.95933331
• SMILES: c1(c(C(=O)O)cccn1)Oc1c(cc(cc1)F)Br
• Canonical SMILES: Fc1ccc(c(c1)Br)Oc1ncccc1C(=O)O
• InChI: InChI=1S/C12H7BrFNO3/c13-9-6-7(14)3-4-10(9)18-11-8(12(16)17)2-1-5-15-11/h1-6H,(H,16,17)
• InChIKey: XMKITSCHUKBMNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09741115
• PubChem SID: 164315914
• PubChem CID: 16794286

CALCULATED PROPERTIES

• Acid pKa: 4.41864
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3047302
• LogD (pH = 7.4): 0.54562414
• Log P: 3.4193556
• Molar Refractivity: 65.5508 cm^3
• Polarizability: 24.822685 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 3.243

Product Information

• Purity: 95%