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

• ChemBase ID: 253465
• Molecular Formular: C10H9NO3S
• Molecular Mass: 223.24836
• Monoisotopic Mass: 223.03031415
• SMILES: n1c(oc(c1CC(=O)O)C)c1sccc1
• Canonical SMILES: OC(=O)Cc1nc(oc1C)c1cccs1
• InChI: InChI=1S/C10H9NO3S/c1-6-7(5-9(12)13)11-10(14-6)8-3-2-4-15-8/h2-4H,5H2,1H3,(H,12,13)
• InChIKey: OCDDKCLHRXAOFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07379018
• PubChem SID: 164309375
• PubChem CID: 16227840

CALCULATED PROPERTIES

• Acid pKa: 4.103556
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.52976316
• LogD (pH = 7.4): -1.1565502
• Log P: 1.9402155
• Molar Refractivity: 64.8442 cm^3
• Polarizability: 21.290075 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): 1.535

Product Information

• Purity: 95%