2-(5-bromo-4-methylpyridin-2-yl)acetic acid

• ChemBase ID: 807327
• Molecular Formular: C8H8BrNO2
• Molecular Mass: 230.05862
• Monoisotopic Mass: 228.9738405
• SMILES: C(C(=O)O)c1ncc(c(c1)C)Br
• Canonical SMILES: Cc1cc(CC(=O)O)ncc1Br
• InChI: InChI=1S/C8H8BrNO2/c1-5-2-6(3-8(11)12)10-4-7(5)9/h2,4H,3H2,1H3,(H,11,12)
• InChIKey: IFMMLYDOKBDPQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-bromo-4-methylpyridin-2-yl)acetic acid
• IUPAC Traditional name: (5-bromo-4-methylpyridin-2-yl)acetic acid
• Synonyms: (5-BROMO-4-METHYL-PYRIDIN-2-YL)-ACETIC ACID

Database IDs

• CAS Number: 886365-10-2

CALCULATED PROPERTIES

• Acid pKa: 2.5026822
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.46223447
• LogD (pH = 7.4): -1.419787
• Log P: 1.0016165
• Molar Refractivity: 47.5007 cm^3
• Polarizability: 18.356537 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%