6-(3-bromophenoxy)pyridine-3-carboxylic acid

• ChemBase ID: 257925
• Molecular Formular: C12H8BrNO3
• Molecular Mass: 294.10082
• Monoisotopic Mass: 292.96875512
• SMILES: c1(C(=O)O)cnc(Oc2cc(Br)ccc2)cc1
• Canonical SMILES: Brc1cccc(c1)Oc1ccc(cn1)C(=O)O
• InChI: InChI=1S/C12H8BrNO3/c13-9-2-1-3-10(6-9)17-11-5-4-8(7-14-11)12(15)16/h1-7H,(H,15,16)
• InChIKey: ZPYHFZDCAZOSBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-bromophenoxy)pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-(3-bromophenoxy)pyridine-3-carboxylic acid
• Synonyms: 6-(3-bromophenoxy)nicotinic acid

Database IDs

• MDL Number: MFCD09731251
• PubChem SID: 164313835
• PubChem CID: 16784511

CALCULATED PROPERTIES

• Acid pKa: 3.759243
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5346262
• LogD (pH = 7.4): -0.0041766204
• Log P: 3.2766535
• Molar Refractivity: 65.3344 cm^3
• Polarizability: 24.974459 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 3.76

Product Information

• Purity: 95%