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

• ChemBase ID: 283570
• Molecular Formular: C11H11NO4
• Molecular Mass: 221.20934
• Monoisotopic Mass: 221.06880784
• SMILES: C1(=NOC(C1)c1ccc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1)C1ON=C(C1)C(=O)O
• InChI: InChI=1S/C11H11NO4/c1-15-8-4-2-7(3-5-8)10-6-9(11(13)14)12-16-10/h2-5,10H,6H2,1H3,(H,13,14)
• InChIKey: ICBZRFUYAIZNTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10001546
• PubChem SID: 180669101
• PubChem CID: 25248674

CALCULATED PROPERTIES

• Acid pKa: 3.1960945
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.2628187
• LogD (pH = 7.4): -1.4279176
• Log P: 2.0182252
• Molar Refractivity: 55.18 cm^3
• Polarizability: 21.473259 Å^3
• Polar Surface Area: 68.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.418

Product Information

• Purity: 95%