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

• ChemBase ID: 13935
• Molecular Formular: C10H9BrN2O2S
• Molecular Mass: 301.15966
• Monoisotopic Mass: 299.95681054
• SMILES: c12c(nc([nH]1)SCCC(=O)O)ccc(c2)Br
• Canonical SMILES: OC(=O)CCSc1nc2c([nH]1)cc(cc2)Br
• InChI: InChI=1S/C10H9BrN2O2S/c11-6-1-2-7-8(5-6)13-10(12-7)16-4-3-9(14)15/h1-2,5H,3-4H2,(H,12,13)(H,14,15)
• InChIKey: HOZIZHLTEQHZBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01029210
• PubChem SID: 160977242
• PubChem CID: 649674

CALCULATED PROPERTIES

• Acid pKa: 3.3158982
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.88441455
• LogD (pH = 7.4): -0.44084176
• Log P: 1.9098822
• Molar Refractivity: 65.6567 cm^3
• Polarizability: 26.559595 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false