2-{[1-(carboxymethyl)-1H-1,3-benzodiazol-2-yl]sulfanyl}acetic acid

• ChemBase ID: 28129
• Molecular Formular: C11H10N2O4S
• Molecular Mass: 266.2731
• Monoisotopic Mass: 266.03612781
• SMILES: c1(n(c2c(n1)cccc2)CC(=O)O)SCC(=O)O
• Canonical SMILES: OC(=O)CSc1nc2c(n1CC(=O)O)cccc2
• InChI: InChI=1S/C11H10N2O4S/c14-9(15)5-13-8-4-2-1-3-7(8)12-11(13)18-6-10(16)17/h1-4H,5-6H2,(H,14,15)(H,16,17)
• InChIKey: LRJSCTOOLKMNHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(carboxymethyl)-1H-1,3-benzodiazol-2-yl]sulfanyl}acetic acid
• IUPAC Traditional name: {[1-(carboxymethyl)-1,3-benzodiazol-2-yl]sulfanyl}acetic acid
• Synonyms: {[1-(Carboxymethyl)-1H-benzimidazol-2-yl]-thio}acetic acid

Database IDs

• MDL Number: MFCD05991847
• PubChem SID: 160991436
• PubChem CID: 2772522

CALCULATED PROPERTIES

• Acid pKa: 3.222817
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.030057
• LogD (pH = 7.4): -5.0862374
• Log P: 0.4185251
• Molar Refractivity: 64.4142 cm^3
• Polarizability: 26.14664 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false