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

• ChemBase ID: 31000
• Molecular Formular: C11H11NO4
• Molecular Mass: 221.20934
• Monoisotopic Mass: 221.06880784
• SMILES: N1=C(CC(O1)C(=O)O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1=NOC(C1)C(=O)O
• InChI: InChI=1S/C11H11NO4/c1-15-9-5-3-2-4-7(9)8-6-10(11(13)14)16-12-8/h2-5,10H,6H2,1H3,(H,13,14)
• InChIKey: DZQPCQZVKAAAJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 508182-19-2
• MDL Number: MFCD06011105
• PubChem SID: 160994307
• PubChem CID: 2978658

CALCULATED PROPERTIES

• Acid pKa: 3.5453622
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.76277894
• LogD (pH = 7.4): -2.0295959
• Log P: 0.8586381
• Molar Refractivity: 55.1982 cm^3
• Polarizability: 21.467295 Å^3
• Polar Surface Area: 68.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.562

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%