2-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)sulfanyl]propanoic acid

• ChemBase ID: 13825
• Molecular Formular: C12H14N2O2S
• Molecular Mass: 250.31676
• Monoisotopic Mass: 250.0775987
• SMILES: c12c(nc([nH]1)SC(C(=O)O)C)cc(c(c2)C)C
• Canonical SMILES: CC(C(=O)O)Sc1[nH]c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C12H14N2O2S/c1-6-4-9-10(5-7(6)2)14-12(13-9)17-8(3)11(15)16/h4-5,8H,1-3H3,(H,13,14)(H,15,16)
• InChIKey: GFGCQEDWLTXSCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00627565
• PubChem SID: 160977132
• PubChem CID: 650588

CALCULATED PROPERTIES

• Acid pKa: 4.0124607
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.951909
• LogD (pH = 7.4): 0.316949
• Log P: 2.3518422
• Molar Refractivity: 68.0092 cm^3
• Polarizability: 27.268555 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