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

• ChemBase ID: 16387
• Molecular Formular: C11H11NO3
• Molecular Mass: 205.20994
• Monoisotopic Mass: 205.07389322
• SMILES: C1(CC(=NO1)c1ccccc1)(C(=O)O)C
• Canonical SMILES: OC(=O)C1(C)ON=C(C1)c1ccccc1
• InChI: InChI=1S/C11H11NO3/c1-11(10(13)14)7-9(12-15-11)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,13,14)
• InChIKey: HHSXXVCKNAZBGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 842954-77-2
• MDL Number: MFCD00453308
• PubChem SID: 160979694
• PubChem CID: 3089571

CALCULATED PROPERTIES

• Acid pKa: 3.2030632
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.062347904
• LogD (pH = 7.4): -1.3655877
• Log P: 1.1090913
• Molar Refractivity: 53.4483 cm^3
• Polarizability: 20.749182 Å^3
• Polar Surface Area: 58.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.107

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%