5-cyclopropyl-2-phenyl-1,3-oxazole-4-carboxylic acid

• ChemBase ID: 263624
• Molecular Formular: C13H11NO3
• Molecular Mass: 229.23134
• Monoisotopic Mass: 229.07389322
• SMILES: c1(nc(oc1C1CC1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1nc(oc1C1CC1)c1ccccc1
• InChI: InChI=1S/C13H11NO3/c15-13(16)10-11(8-6-7-8)17-12(14-10)9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,15,16)
• InChIKey: CGMNZWYGTFJKTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropyl-2-phenyl-1,3-oxazole-4-carboxylic acid
• IUPAC Traditional name: 5-cyclopropyl-2-phenyl-1,3-oxazole-4-carboxylic acid
• Synonyms: 5-cyclopropyl-2-phenyl-1,3-oxazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD09804698
• PubChem SID: 164319534
• PubChem CID: 20114220

CALCULATED PROPERTIES

• Acid pKa: 3.9453332
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0446203
• LogD (pH = 7.4): -0.58292025
• Log P: 2.6066713
• Molar Refractivity: 71.0963 cm^3
• Polarizability: 23.649889 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 200°C
• Hydrophobicity(logP): 1.886

Product Information

• Purity: 95%