2-{[(5-phenyl-1,2-oxazol-3-yl)methyl]sulfanyl}acetic acid

• ChemBase ID: 279940
• Molecular Formular: C12H11NO3S
• Molecular Mass: 249.28564
• Monoisotopic Mass: 249.04596422
• SMILES: c1(cc(no1)CSCC(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)CSCc1noc(c1)c1ccccc1
• InChI: InChI=1S/C12H11NO3S/c14-12(15)8-17-7-10-6-11(16-13-10)9-4-2-1-3-5-9/h1-6H,7-8H2,(H,14,15)
• InChIKey: IHVXYRVIEHJGDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(5-phenyl-1,2-oxazol-3-yl)methyl]sulfanyl}acetic acid
• IUPAC Traditional name: {[(5-phenyl-1,2-oxazol-3-yl)methyl]sulfanyl}acetic acid
• Synonyms: {[(5-phenylisoxazol-3-yl)methyl]thio}acetic acid

Database IDs

• MDL Number: MFCD08445101
• PubChem SID: 164335850
• PubChem CID: 16228521

CALCULATED PROPERTIES

• Acid pKa: 4.264924
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.559146
• LogD (pH = 7.4): -1.1716527
• Log P: 1.8166119
• Molar Refractivity: 65.8176 cm^3
• Polarizability: 26.36362 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.15

Product Information

• Purity: 95%