2-benzamido-1,3-oxazole-4-carboxylic acid

• ChemBase ID: 117603
• Molecular Formular: C11H8N2O4
• Molecular Mass: 232.19222
• Monoisotopic Mass: 232.04840675
• SMILES: c1(nc(NC(=O)c2ccccc2)oc1)C(=O)O
• Canonical SMILES: O=C(c1ccccc1)Nc1occ(n1)C(=O)O
• InChI: InChI=1S/C11H8N2O4/c14-9(7-4-2-1-3-5-7)13-11-12-8(6-17-11)10(15)16/h1-6H,(H,15,16)(H,12,13,14)
• InChIKey: FLIUMGQTZWOQON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzamido-1,3-oxazole-4-carboxylic acid
• IUPAC Traditional name: 2-benzamido-1,3-oxazole-4-carboxylic acid
• Synonyms: 2-(benzoylamino)-1,3-oxazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD16653228
• PubChem SID: 162102551
• PubChem CID: 45496601

CALCULATED PROPERTIES

• Acid pKa: 3.9131436
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.14159901
• LogD (pH = 7.4): -1.4784172
• Log P: 1.7347052
• Molar Refractivity: 58.6584 cm^3
• Polarizability: 21.380415 Å^3
• Polar Surface Area: 92.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.615

Product Information

• Purity: 95+%