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

• ChemBase ID: 28140
• Molecular Formular: C18H18N2O3S
• Molecular Mass: 342.41212
• Monoisotopic Mass: 342.10381345
• SMILES: c1(nc2c(n1CCOc1ccccc1)cccc2)SCCC(=O)O
• Canonical SMILES: OC(=O)CCSc1nc2c(n1CCOc1ccccc1)cccc2
• InChI: InChI=1S/C18H18N2O3S/c21-17(22)10-13-24-18-19-15-8-4-5-9-16(15)20(18)11-12-23-14-6-2-1-3-7-14/h1-9H,10-13H2,(H,21,22)
• InChIKey: UPRAXQDJCBOLJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01072878
• PubChem SID: 160991447
• PubChem CID: 794607

CALCULATED PROPERTIES

• Acid pKa: 3.7730393
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6087446
• LogD (pH = 7.4): 0.9432437
• Log P: 3.4716103
• Molar Refractivity: 93.4828 cm^3
• Polarizability: 37.618256 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false