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

• ChemBase ID: 30999
• Molecular Formular: C11H11NO4
• Molecular Mass: 221.20934
• Monoisotopic Mass: 221.06880784
• SMILES: N1=C(CC(O1)C(=O)O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1=NOC(C1)C(=O)O
• InChI: InChI=1S/C11H11NO4/c1-15-8-4-2-7(3-5-8)9-6-10(11(13)14)16-12-9/h2-5,10H,6H2,1H3,(H,13,14)
• InChIKey: HSCXSJZYFWHROH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
• IUPAC Traditional name: 3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
• Synonyms: 3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid; 3-(4-Methoxy-phenyl)-4,5-dihydro-isoxazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD06011104
• PubChem SID: 160994306
• PubChem CID: 2978440

CALCULATED PROPERTIES

• Acid pKa: 2.772799
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9939787
• LogD (pH = 7.4): -2.0728564
• Log P: 0.28851688
• Molar Refractivity: 55.1982 cm^3
• Polarizability: 21.464989 Å^3
• Polar Surface Area: 68.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.842

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%