5-chloro-2-phenyl-1,3-oxazole-4-carboxamide

• ChemBase ID: 237894
• Molecular Formular: C10H7ClN2O2
• Molecular Mass: 222.62778
• Monoisotopic Mass: 222.01960515
• SMILES: c1(nc(oc1Cl)c1ccccc1)C(=O)N
• Canonical SMILES: NC(=O)c1nc(oc1Cl)c1ccccc1
• InChI: InChI=1S/C10H7ClN2O2/c11-8-7(9(12)14)13-10(15-8)6-4-2-1-3-5-6/h1-5H,(H2,12,14)
• InChIKey: BOOJFIOTCAUJQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-phenyl-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: 5-chloro-2-phenyl-1,3-oxazole-4-carboxamide
• Synonyms: 5-chloro-2-phenyl-1,3-oxazole-4-carboxamide

Database IDs

• MDL Number: MFCD22375299
• PubChem SID: 164293804
• PubChem CID: 60174061

CALCULATED PROPERTIES

• Acid pKa: 11.320954
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.495454
• LogD (pH = 7.4): 1.4954998
• Log P: 1.4954534
• Molar Refractivity: 65.3813 cm^3
• Polarizability: 21.455318 Å^3
• Polar Surface Area: 69.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.369

Product Information

• Purity: 95%