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

• ChemBase ID: 10841
• Molecular Formular: C16H14N2O2S
• Molecular Mass: 298.35956
• Monoisotopic Mass: 298.0775987
• SMILES: c1(n(c2c(n1)cccc2)Cc1ccccc1)SCC(=O)O
• Canonical SMILES: OC(=O)CSc1nc2c(n1Cc1ccccc1)cccc2
• InChI: InChI=1S/C16H14N2O2S/c19-15(20)11-21-16-17-13-8-4-5-9-14(13)18(16)10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,20)
• InChIKey: BRILZJVYLZTDGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-benzyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetic acid
• IUPAC Traditional name: [(1-benzyl-1,3-benzodiazol-2-yl)sulfanyl]acetic acid
• Synonyms: (1-Benzyl-1H-benzoimidazol-2-ylsulfanyl)-acetic acid

Database IDs

• CAS Number: 314036-23-2
• MDL Number: MFCD00845351
• PubChem SID: 160974148
• PubChem CID: 747916

CALCULATED PROPERTIES

• Acid pKa: 3.6192052
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.291051
• LogD (pH = 7.4): 0.6147189
• Log P: 3.1084394
• Molar Refractivity: 82.9422 cm^3
• Polarizability: 33.26588 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false