2-(5-bromopyridin-2-yl)acetic acid

• ChemBase ID: 39571
• Molecular Formular: C7H6BrNO2
• Molecular Mass: 216.03204
• Monoisotopic Mass: 214.95819044
• SMILES: c1(ccc(cn1)Br)CC(=O)O
• Canonical SMILES: OC(=O)Cc1ccc(cn1)Br
• InChI: InChI=1S/C7H6BrNO2/c8-5-1-2-6(9-4-5)3-7(10)11/h1-2,4H,3H2,(H,10,11)
• InChIKey: ATKULCGQSLCGEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-bromopyridin-2-yl)acetic acid
• IUPAC Traditional name: (5-bromopyridin-2-yl)acetic acid
• Synonyms: 5-Bromopyridine-2-acetic acid; 2-(5-Bromopyridin-2-yl)acetic acid; 5-Bromo-2-pyridineacetic acid

Database IDs

• CAS Number: 192642-85-6
• MDL Number: MFCD09999983
• PubChem SID: 161002878
• PubChem CID: 46238459

CALCULATED PROPERTIES

• Acid pKa: 2.142928
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2061188
• LogD (pH = 7.4): -1.9551216
• Log P: 0.82628214
• Molar Refractivity: 42.4595 cm^3
• Polarizability: 16.63051 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120-123°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%