2-(6-bromopyridin-3-yl)acetic acid

• ChemBase ID: 801205
• Molecular Formular: C7H6BrNO2
• Molecular Mass: 216.03204
• Monoisotopic Mass: 214.95819044
• SMILES: C(C(=O)O)c1cnc(cc1)Br
• Canonical SMILES: OC(=O)Cc1ccc(nc1)Br
• InChI: InChI=1S/C7H6BrNO2/c8-6-2-1-5(4-9-6)3-7(10)11/h1-2,4H,3H2,(H,10,11)
• InChIKey: OVDLKOKWUZDPED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-bromopyridin-3-yl)acetic acid
• IUPAC Traditional name: (6-bromopyridin-3-yl)acetic acid
• Synonyms: (6-BROMOPYRIDIN-3-YL)ACETIC ACID

Database IDs

• CAS Number: 404361-76-8

CALCULATED PROPERTIES

• Acid pKa: 2.6979432
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4239876
• LogD (pH = 7.4): -2.1380656
• Log P: 1.1672449
• Molar Refractivity: 43.6737 cm^3
• Polarizability: 16.676857 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%