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

• ChemBase ID: 117934
• Molecular Formular: C9H7NO3S
• Molecular Mass: 209.22178
• Monoisotopic Mass: 209.01466409
• SMILES: c1(cc(no1)CC(=O)O)c1sccc1
• Canonical SMILES: OC(=O)Cc1noc(c1)c1cccs1
• InChI: InChI=1S/C9H7NO3S/c11-9(12)5-6-4-7(13-10-6)8-2-1-3-14-8/h1-4H,5H2,(H,11,12)
• InChIKey: GBOPIYIPZNBBSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10036140
• PubChem SID: 162090006
• PubChem CID: 27555425

CALCULATED PROPERTIES

• Acid pKa: 4.028523
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.22363134
• LogD (pH = 7.4): -1.4367269
• Log P: 1.7057644
• Molar Refractivity: 50.3392 cm^3
• Polarizability: 20.178041 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.28

Product Information

• Purity: 95+%