2-[(6-bromo-1H-1,3-benzodiazol-2-yl)sulfanyl]acetic acid

• ChemBase ID: 10853
• Molecular Formular: C9H7BrN2O2S
• Molecular Mass: 287.13308
• Monoisotopic Mass: 285.94116047
• SMILES: c1(nc2c([nH]1)cc(cc2)Br)SCC(=O)O
• Canonical SMILES: OC(=O)CSc1nc2c([nH]1)cc(cc2)Br
• InChI: InChI=1S/C9H7BrN2O2S/c10-5-1-2-6-7(3-5)12-9(11-6)15-4-8(13)14/h1-3H,4H2,(H,11,12)(H,13,14)
• InChIKey: YZUCCCLXSHUOBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6-bromo-1H-1,3-benzodiazol-2-yl)sulfanyl]acetic acid
• IUPAC Traditional name: [(5-bromo-3H-1,3-benzodiazol-2-yl)sulfanyl]acetic acid
• Synonyms: (6-Bromo-1H-benzoimidazol-2-ylsulfanyl)-acetic acid

Database IDs

• MDL Number: MFCD01029209
• PubChem SID: 160974160
• PubChem CID: 225101

CALCULATED PROPERTIES

• Acid pKa: 2.9802363
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.2179062
• LogD (pH = 7.4): -0.9372972
• Log P: 1.2687943
• Molar Refractivity: 61.0557 cm^3
• Polarizability: 24.7443 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false