2-(bromomethyl)pyridine-3-carboxylic acid

• ChemBase ID: 797463
• Molecular Formular: C7H6BrNO2
• Molecular Mass: 216.03204
• Monoisotopic Mass: 214.95819044
• SMILES: n1c(c(ccc1)C(=O)O)CBr
• Canonical SMILES: BrCc1ncccc1C(=O)O
• InChI: InChI=1S/C7H6BrNO2/c8-4-6-5(7(10)11)2-1-3-9-6/h1-3H,4H2,(H,10,11)
• InChIKey: AWJOCUAGGGHSMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 7115-89-1

CALCULATED PROPERTIES

• Acid pKa: 3.8088408
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.53881425
• LogD (pH = 7.4): -2.0403638
• Log P: 1.0239825
• Molar Refractivity: 43.4855 cm^3
• Polarizability: 16.519306 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%