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

• ChemBase ID: 250783
• Molecular Formular: C12H11NO3S
• Molecular Mass: 249.28564
• Monoisotopic Mass: 249.04596422
• SMILES: c1(C(=O)O)c(SCc2onc(c2)C)cccc1
• Canonical SMILES: Cc1noc(c1)CSc1ccccc1C(=O)O
• InChI: InChI=1S/C12H11NO3S/c1-8-6-9(16-13-8)7-17-11-5-3-2-4-10(11)12(14)15/h2-6H,7H2,1H3,(H,14,15)
• InChIKey: VZXNHHOHGFNDHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07687270
• PubChem SID: 164306693
• PubChem CID: 7131495

CALCULATED PROPERTIES

• Acid pKa: 3.4001157
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.05172092
• LogD (pH = 7.4): -1.2632846
• Log P: 2.1397502
• Molar Refractivity: 66.7999 cm^3
• Polarizability: 24.913197 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C
• Hydrophobicity(logP): 1.624

Product Information

• Purity: 95%