5-(thiophen-2-yl)-1,3-oxazole-4-carboxylic acid

• ChemBase ID: 90898
• Molecular Formular: C8H5NO3S
• Molecular Mass: 195.1952
• Monoisotopic Mass: 194.99901403
• SMILES: s1cccc1c1c(nco1)C(=O)O
• Canonical SMILES: OC(=O)c1ncoc1c1cccs1
• InChI: InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)
• InChIKey: HGWVMBOMOHQWDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(thiophen-2-yl)-1,3-oxazole-4-carboxylic acid
• IUPAC Traditional name: 5-(thiophen-2-yl)-1,3-oxazole-4-carboxylic acid
• Synonyms: 5-(Thien-2-yl)-1,3-oxazole-4-carboxylic acid 95%; 5-(thiophen-2-yl)-1,3-oxazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD07376148
• PubChem SID: 162077607
• PubChem CID: 26967276

CALCULATED PROPERTIES

• Acid pKa: 3.8877318
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.31458157
• LogD (pH = 7.4): -1.9169434
• Log P: 1.302945
• Molar Refractivity: 45.5552 cm^3
• Polarizability: 18.341682 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 - 202°C
• Hydrophobicity(logP): 1.366

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%