2-[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]acetic acid

• ChemBase ID: 268747
• Molecular Formular: C10H9NO3S
• Molecular Mass: 223.24836
• Monoisotopic Mass: 223.03031415
• SMILES: c1(nc(c(o1)C)CC(=O)O)c1cscc1
• Canonical SMILES: OC(=O)Cc1nc(oc1C)c1cscc1
• InChI: InChI=1S/C10H9NO3S/c1-6-8(4-9(12)13)11-10(14-6)7-2-3-15-5-7/h2-3,5H,4H2,1H3,(H,12,13)
• InChIKey: ZPWGLCHQTGQZEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]acetic acid
• IUPAC Traditional name: [5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]acetic acid
• Synonyms: 2-[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]acetic acid

Database IDs

• MDL Number: MFCD07379191
• PubChem SID: 164324657
• PubChem CID: 47003410

CALCULATED PROPERTIES

• Acid pKa: 4.055431
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4868336
• LogD (pH = 7.4): -1.1831127
• Log P: 1.9435093
• Molar Refractivity: 65.0601 cm^3
• Polarizability: 21.283041 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.325

Product Information

• Purity: 95%