5-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid

• ChemBase ID: 261463
• Molecular Formular: C11H11NO3
• Molecular Mass: 205.20994
• Monoisotopic Mass: 205.07389322
• SMILES: C1(=NOC(C1)c1ccc(cc1)C)C(=O)O
• Canonical SMILES: OC(=O)C1=NOC(C1)c1ccc(cc1)C
• InChI: InChI=1S/C11H11NO3/c1-7-2-4-8(5-3-7)10-6-9(11(13)14)12-15-10/h2-5,10H,6H2,1H3,(H,13,14)
• InChIKey: VMLYHAMUXCKCLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10001543
• PubChem SID: 164317373
• PubChem CID: 25248671

CALCULATED PROPERTIES

• Acid pKa: 3.785164
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9727425
• LogD (pH = 7.4): -0.5798378
• Log P: 2.6893177
• Molar Refractivity: 53.758 cm^3
• Polarizability: 20.68279 Å^3
• Polar Surface Area: 58.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.998

Product Information

• Purity: 95%