2-(4-bromophenoxy)pyridine-3-carboxylic acid

• ChemBase ID: 257740
• Molecular Formular: C12H8BrNO3
• Molecular Mass: 294.10082
• Monoisotopic Mass: 292.96875512
• SMILES: c1(c(C(=O)O)cccn1)Oc1ccc(Br)cc1
• Canonical SMILES: Brc1ccc(cc1)Oc1ncccc1C(=O)O
• InChI: InChI=1S/C12H8BrNO3/c13-8-3-5-9(6-4-8)17-11-10(12(15)16)2-1-7-14-11/h1-7H,(H,15,16)
• InChIKey: DHOSUUBWSIKQJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenoxy)pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-(4-bromophenoxy)pyridine-3-carboxylic acid
• Synonyms: 2-(4-bromophenoxy)nicotinic acid

Database IDs

• MDL Number: MFCD09731292
• PubChem SID: 164313650
• PubChem CID: 12298825

CALCULATED PROPERTIES

• Acid pKa: 4.4190893
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1624265
• LogD (pH = 7.4): 0.40326023
• Log P: 3.2766535
• Molar Refractivity: 65.3344 cm^3
• Polarizability: 24.97643 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): 3.33

Product Information

• Purity: 95%