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

• ChemBase ID: 28147
• Molecular Formular: C17H16N2O3S
• Molecular Mass: 328.38554
• Monoisotopic Mass: 328.08816338
• SMILES: c1(nc2c(n1CCOc1ccccc1)cccc2)SCC(=O)O
• Canonical SMILES: OC(=O)CSc1nc2c(n1CCOc1ccccc1)cccc2
• InChI: InChI=1S/C17H16N2O3S/c20-16(21)12-23-17-18-14-8-4-5-9-15(14)19(17)10-11-22-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,20,21)
• InChIKey: QYALXCFTRUHOKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01029216
• PubChem SID: 160991454
• PubChem CID: 803003

CALCULATED PROPERTIES

• Acid pKa: 3.512264
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8778366
• LogD (pH = 7.4): 0.33879638
• Log P: 2.876431
• Molar Refractivity: 88.8818 cm^3
• Polarizability: 35.777542 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false