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

• ChemBase ID: 272223
• Molecular Formular: C7H4N2O4
• Molecular Mass: 180.11766
• Monoisotopic Mass: 180.01710662
• SMILES: c1(c(c2nocc2)ocn1)C(=O)O
• Canonical SMILES: OC(=O)c1ncoc1c1nocc1
• InChI: InChI=1S/C7H4N2O4/c10-7(11)5-6(12-3-8-5)4-1-2-13-9-4/h1-3H,(H,10,11)
• InChIKey: MHJMDBBAEVYPIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1,2-oxazol-3-yl)-1,3-oxazole-4-carboxylic acid
• IUPAC Traditional name: 5-(1,2-oxazol-3-yl)-1,3-oxazole-4-carboxylic acid
• Synonyms: 5-(1,2-oxazol-3-yl)-1,3-oxazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD16112428
• PubChem SID: 164328133
• PubChem CID: 50990497

CALCULATED PROPERTIES

• Acid pKa: 3.8612342
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3668894
• LogD (pH = 7.4): -2.9569957
• Log P: 0.27619264
• Molar Refractivity: 39.7353 cm^3
• Polarizability: 15.757447 Å^3
• Polar Surface Area: 89.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.175

Product Information

• Purity: 95%