2-[(1-ethyl-1H-1,3-benzodiazol-2-yl)sulfanyl]butanoic acid

• ChemBase ID: 11526
• Molecular Formular: C13H16N2O2S
• Molecular Mass: 264.34334
• Monoisotopic Mass: 264.09324876
• SMILES: c1(nc2c(n1CC)cccc2)SC(C(=O)O)CC
• Canonical SMILES: CCC(C(=O)O)Sc1nc2c(n1CC)cccc2
• InChI: InChI=1S/C13H16N2O2S/c1-3-11(12(16)17)18-13-14-9-7-5-6-8-10(9)15(13)4-2/h5-8,11H,3-4H2,1-2H3,(H,16,17)
• InChIKey: JYHMGYVPBMLDQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-ethyl-1H-1,3-benzodiazol-2-yl)sulfanyl]butanoic acid
• IUPAC Traditional name: 2-[(1-ethyl-1,3-benzodiazol-2-yl)sulfanyl]butanoic acid
• Synonyms: 2-(1-Ethyl-1H-benzoimidazol-2-ylsulfanyl)-butyric acid

Database IDs

• CAS Number: 436088-88-9
• MDL Number: MFCD03274551
• PubChem SID: 160974833
• PubChem CID: 2772524

CALCULATED PROPERTIES

• Acid pKa: 3.6518502
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0938075
• LogD (pH = 7.4): 0.39626947
• Log P: 2.8559453
• Molar Refractivity: 72.0961 cm^3
• Polarizability: 29.189066 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