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

• ChemBase ID: 257762
• Molecular Formular: C12H8BrNO3
• Molecular Mass: 294.10082
• Monoisotopic Mass: 292.96875512
• SMILES: c1(c(C(=O)O)cccn1)Oc1cc(Br)ccc1
• Canonical SMILES: Brc1cccc(c1)Oc1ncccc1C(=O)O
• InChI: InChI=1S/C12H8BrNO3/c13-8-3-1-4-9(7-8)17-11-10(12(15)16)5-2-6-14-11/h1-7H,(H,15,16)
• InChIKey: AIXPNVONZCQENB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09736275
• PubChem SID: 164313672
• PubChem CID: 12849334

CALCULATED PROPERTIES

• Acid pKa: 4.419063
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1624038
• LogD (pH = 7.4): 0.4032408
• Log P: 3.2766535
• Molar Refractivity: 65.3344 cm^3
• Polarizability: 24.976734 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): 3.33

Product Information

• Purity: 95%