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

• ChemBase ID: 260005
• Molecular Formular: C12H8BrNO3
• Molecular Mass: 294.10082
• Monoisotopic Mass: 292.96875512
• SMILES: c1(c(C(=O)O)cccn1)Oc1c(Br)cccc1
• Canonical SMILES: OC(=O)c1cccnc1Oc1ccccc1Br
• InChI: InChI=1S/C12H8BrNO3/c13-9-5-1-2-6-10(9)17-11-8(12(15)16)4-3-7-14-11/h1-7H,(H,15,16)
• InChIKey: NZWFICMSNFRAKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09946847
• PubChem SID: 164315915
• PubChem CID: 24707324

CALCULATED PROPERTIES

• Acid pKa: 4.4186263
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1620169
• LogD (pH = 7.4): 0.4029125
• Log P: 3.2766535
• Molar Refractivity: 65.3344 cm^3
• Polarizability: 24.98357 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): 3.1

Product Information

• Purity: 95%