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

• ChemBase ID: 249564
• Molecular Formular: C12H11NO3S
• Molecular Mass: 249.28564
• Monoisotopic Mass: 249.04596422
• SMILES: n1c(cc(o1)C)CSc1c(C(=O)O)cccc1
• Canonical SMILES: Cc1onc(c1)CSc1ccccc1C(=O)O
• InChI: InChI=1S/C12H11NO3S/c1-8-6-9(13-16-8)7-17-11-5-3-2-4-10(11)12(14)15/h2-6H,7H2,1H3,(H,14,15)
• InChIKey: ABHVAMDKSLWIAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655907
• PubChem SID: 164305474
• PubChem CID: 4962489

CALCULATED PROPERTIES

• Acid pKa: 3.4007857
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.23074289
• LogD (pH = 7.4): -1.0850053
• Log P: 2.3177638
• Molar Refractivity: 66.9028 cm^3
• Polarizability: 24.915382 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 160°C
• Hydrophobicity(logP): 1.624

Product Information

• Purity: 95%