2-{[(2-phenyl-1,3-oxazol-4-yl)methyl]sulfanyl}acetic acid

• ChemBase ID: 259327
• Molecular Formular: C12H11NO3S
• Molecular Mass: 249.28564
• Monoisotopic Mass: 249.04596422
• SMILES: n1c(occ1CSCC(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)CSCc1coc(n1)c1ccccc1
• InChI: InChI=1S/C12H11NO3S/c14-11(15)8-17-7-10-6-16-12(13-10)9-4-2-1-3-5-9/h1-6H,7-8H2,(H,14,15)
• InChIKey: FBQCDKHUMNCMBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2-phenyl-1,3-oxazol-4-yl)methyl]sulfanyl}acetic acid
• IUPAC Traditional name: {[(2-phenyl-1,3-oxazol-4-yl)methyl]sulfanyl}acetic acid
• Synonyms: 2-{[(2-phenyl-1,3-oxazol-4-yl)methyl]sulfanyl}acetic acid

Database IDs

• MDL Number: MFCD08443443
• PubChem SID: 164315237
• PubChem CID: 13687068

CALCULATED PROPERTIES

• Acid pKa: 4.2247777
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5561936
• LogD (pH = 7.4): -1.1649741
• Log P: 1.8515017
• Molar Refractivity: 75.1729 cm^3
• Polarizability: 25.693708 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 1.81

Product Information

• Purity: 95%