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

• ChemBase ID: 271082
• Molecular Formular: C9H7NO3S
• Molecular Mass: 209.22178
• Monoisotopic Mass: 209.01466409
• SMILES: n1c(occ1CC(=O)O)c1sccc1
• Canonical SMILES: OC(=O)Cc1coc(n1)c1cccs1
• InChI: InChI=1S/C9H7NO3S/c11-8(12)4-6-5-13-9(10-6)7-2-1-3-14-7/h1-3,5H,4H2,(H,11,12)
• InChIKey: KYLXRJJKQSNTHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11587880
• PubChem SID: 164326992
• PubChem CID: 28287614

CALCULATED PROPERTIES

• Acid pKa: 3.939812
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.17327707
• LogD (pH = 7.4): -1.451931
• Log P: 1.7406541
• Molar Refractivity: 59.6945 cm^3
• Polarizability: 19.53969 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): 1.086

Product Information

• Purity: 95%