1-(5-phenyl-1,2-oxazol-3-yl)cyclopropane-1-carboxylic acid

• ChemBase ID: 115638
• Molecular Formular: C13H11NO3
• Molecular Mass: 229.23134
• Monoisotopic Mass: 229.07389322
• SMILES: C1(c2noc(c2)c2ccccc2)(CC1)C(=O)O
• Canonical SMILES: OC(=O)C1(CC1)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C13H11NO3/c15-12(16)13(6-7-13)11-8-10(17-14-11)9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,15,16)
• InChIKey: BLXNWPUGIMDNOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-phenyl-1,2-oxazol-3-yl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 1-(5-phenyl-1,2-oxazol-3-yl)cyclopropane-1-carboxylic acid
• Synonyms: 1-(5-phenylisoxazol-3-yl)cyclopropanecarboxylic acid

Database IDs

• MDL Number: MFCD20535525
• PubChem SID: 162100124
• PubChem CID: 71299802

CALCULATED PROPERTIES

• Acid pKa: 4.4111247
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4425503
• LogD (pH = 7.4): -0.31552058
• Log P: 2.563891
• Molar Refractivity: 60.7226 cm^3
• Polarizability: 24.408236 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.982

Product Information

• Purity: 95+%