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

• ChemBase ID: 17720
• Molecular Formular: C12H13NO4
• Molecular Mass: 235.23592
• Monoisotopic Mass: 235.0844579
• SMILES: C1(=NOC(C1)(C(=O)O)C)c1c(cccc1)OC
• Canonical SMILES: COc1ccccc1C1=NOC(C1)(C)C(=O)O
• InChI: InChI=1S/C12H13NO4/c1-12(11(14)15)7-9(13-17-12)8-5-3-4-6-10(8)16-2/h3-6H,7H2,1-2H3,(H,14,15)
• InChIKey: RZPURKNJWQOWGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06753284
• PubChem SID: 160981027
• PubChem CID: 3164163

CALCULATED PROPERTIES

• Acid pKa: 3.6040661
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.2757222
• LogD (pH = 7.4): -1.5832628
• Log P: 1.2742655
• Molar Refractivity: 59.9115 cm^3
• Polarizability: 23.295376 Å^3
• Polar Surface Area: 68.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false