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

• ChemBase ID: 15214
• Molecular Formular: C10H9NO3
• Molecular Mass: 191.18336
• Monoisotopic Mass: 191.05824315
• SMILES: C1C(=NOC1C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)C1ON=C(C1)c1ccccc1
• InChI: InChI=1S/C10H9NO3/c12-10(13)9-6-8(11-14-9)7-4-2-1-3-5-7/h1-5,9H,6H2,(H,12,13)
• InChIKey: HUFSZQCZMWZMKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06011087
• PubChem SID: 160978521
• PubChem CID: 555517

CALCULATED PROPERTIES

• Acid pKa: 3.1370714
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4263964
• LogD (pH = 7.4): -1.8182285
• Log P: 0.65769786
• Molar Refractivity: 48.735 cm^3
• Polarizability: 18.917534 Å^3
• Polar Surface Area: 58.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.748

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%