imidazo[1,2-b][1,2]oxazole-2-carboxylic acid

• ChemBase ID: 90964
• Molecular Formular: C6H4N2O3
• Molecular Mass: 152.10756
• Monoisotopic Mass: 152.022192
• SMILES: n1c2ccon2cc1C(=O)O
• Canonical SMILES: OC(=O)c1cn2c(n1)cco2
• InChI: InChI=1S/C6H4N2O3/c9-6(10)4-3-8-5(7-4)1-2-11-8/h1-3H,(H,9,10)
• InChIKey: YTZBOHHWLAORTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: imidazo[1,2-b][1,2]oxazole-2-carboxylic acid
• IUPAC Traditional name: imidazo[1,2-b][1,2]oxazole-2-carboxylic acid
• Synonyms: Imidazo[1,2-b]isoxazole-2-carboxylic acid 97%

Database IDs

• MDL Number: MFCD08235230
• PubChem SID: 162077668
• PubChem CID: 26967331

CALCULATED PROPERTIES

• Acid pKa: 1.818324
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9556435
• LogD (pH = 7.4): -3.1942608
• Log P: -0.24812274
• Molar Refractivity: 56.1581 cm^3
• Polarizability: 12.69553 Å^3
• Polar Surface Area: 67.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true