2-{[(dimethyl-1,2-oxazol-4-yl)methyl]sulfanyl}benzoic acid

• ChemBase ID: 251150
• Molecular Formular: C13H13NO3S
• Molecular Mass: 263.31222
• Monoisotopic Mass: 263.06161428
• SMILES: c1(c(onc1C)C)CSc1c(C(=O)O)cccc1
• Canonical SMILES: OC(=O)c1ccccc1SCc1c(C)noc1C
• InChI: InChI=1S/C13H13NO3S/c1-8-11(9(2)17-14-8)7-18-12-6-4-3-5-10(12)13(15)16/h3-6H,7H2,1-2H3,(H,15,16)
• InChIKey: PLYHNZIMUXNUOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(dimethyl-1,2-oxazol-4-yl)methyl]sulfanyl}benzoic acid
• IUPAC Traditional name: 2-{[(dimethyl-1,2-oxazol-4-yl)methyl]sulfanyl}benzoic acid
• Synonyms: 2-{[(3,5-dimethylisoxazol-4-yl)methyl]thio}benzoic acid

Database IDs

• MDL Number: MFCD06364462
• PubChem SID: 164307060
• PubChem CID: 2561712

CALCULATED PROPERTIES

• Acid pKa: 3.409558
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.49130246
• LogD (pH = 7.4): -0.82671607
• Log P: 2.4333441
• Molar Refractivity: 71.9181 cm^3
• Polarizability: 26.670542 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 - 194°C
• Hydrophobicity(logP): 1.793

Product Information

• Purity: 95%