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

• ChemBase ID: 261467
• Molecular Formular: C10H9NO3
• Molecular Mass: 191.18336
• Monoisotopic Mass: 191.05824315
• SMILES: C1(=NOC(C1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)C1=NOC(C1)c1ccccc1
• InChI: InChI=1S/C10H9NO3/c12-10(13)8-6-9(14-11-8)7-4-2-1-3-5-7/h1-5,9H,6H2,(H,12,13)
• InChIKey: VRODIKIAQUNGJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10699036
• PubChem SID: 164317377
• PubChem CID: 13081532

CALCULATED PROPERTIES

• Acid pKa: 3.653413
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.33204347
• LogD (pH = 7.4): -1.147768
• Log P: 2.1758964
• Molar Refractivity: 48.7168 cm^3
• Polarizability: 18.925661 Å^3
• Polar Surface Area: 58.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104°C
• Hydrophobicity(logP): 1.499

Product Information

• Purity: 95%