2-(5-bromo-1H-1,3-benzodiazol-2-yl)acetic acid

• ChemBase ID: 54702
• Molecular Formular: C9H7BrN2O2
• Molecular Mass: 255.06808
• Monoisotopic Mass: 253.96908947
• SMILES: c1(nc2c([nH]1)ccc(c2)Br)CC(=O)O
• Canonical SMILES: OC(=O)Cc1nc2c([nH]1)ccc(c2)Br
• InChI: InChI=1S/C9H7BrN2O2/c10-5-1-2-6-7(3-5)12-8(11-6)4-9(13)14/h1-3H,4H2,(H,11,12)(H,13,14)
• InChIKey: RBGGNHHTAVRXIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-bromo-1H-1,3-benzodiazol-2-yl)acetic acid
• IUPAC Traditional name: (5-bromo-1H-1,3-benzodiazol-2-yl)acetic acid
• Synonyms: 5-Bromo-2-(carboxymethyl)-1H-benzimidazole; (5-Bromo-1H-benzimidazol-2-yl)acetic acid 95+%; 2-(5-Bromo-1H-1,3-benzodiazol-2-yl)acetic acid

Database IDs

• MDL Number: MFCD18803521
• PubChem SID: 162059465
• PubChem CID: 53396435

CALCULATED PROPERTIES

• Acid pKa: 2.935428
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.08443559
• LogD (pH = 7.4): -1.2567904
• Log P: 0.51570165
• Molar Refractivity: 53.3761 cm^3
• Polarizability: 21.678034 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 149 °C; 148-149°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%