2-(5-bromopyridin-3-yl)acetic acid

• ChemBase ID: 293469
• Molecular Formular: C7H6BrNO2
• Molecular Mass: 216.03204
• Monoisotopic Mass: 214.95819044
• SMILES: OC(=O)Cc1cc(Br)cnc1
• Canonical SMILES: OC(=O)Cc1cncc(c1)Br
• InChI: InChI=1S/C7H6BrNO2/c8-6-1-5(2-7(10)11)3-9-4-6/h1,3-4H,2H2,(H,10,11)
• InChIKey: UETIDNDXXGCJCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-bromopyridin-3-yl)acetic acid
• IUPAC Traditional name: (5-bromopyridin-3-yl)acetic acid
• Synonyms: 5-Bromo-3-pyridineacetic acid; 5-Bromo-3-pyridylacetic acid; 5-溴-3-吡啶基乙酸

Database IDs

• CAS Number: 39891-12-8
• MDL Number: MFCD00829308
• Beilstein Number: 388264
• PubChem SID: 180679000
• PubChem CID: 2802539

CALCULATED PROPERTIES

• Acid pKa: 2.460902
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5320153
• LogD (pH = 7.4): -2.3363528
• Log P: 0.35372785
• Molar Refractivity: 42.8315 cm^3
• Polarizability: 16.629892 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182-185°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 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: 98%; 98+%