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

• ChemBase ID: 17391
• Molecular Formular: C11H9NO4
• Molecular Mass: 219.19346
• Monoisotopic Mass: 219.05315777
• SMILES: c1(c2c(cccc2)OC)cc(no1)C(=O)O
• Canonical SMILES: COc1ccccc1c1onc(c1)C(=O)O
• InChI: InChI=1S/C11H9NO4/c1-15-9-5-3-2-4-7(9)10-6-8(11(13)14)12-16-10/h2-6H,1H3,(H,13,14)
• InChIKey: UDFIWFVAYAOMRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 668971-16-2
• MDL Number: MFCD07377106
• PubChem SID: 160980698
• PubChem CID: 6484427

CALCULATED PROPERTIES

• Acid pKa: 3.9043763
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.18930206
• LogD (pH = 7.4): -1.4205452
• Log P: 1.7907797
• Molar Refractivity: 55.8611 cm^3
• Polarizability: 22.146088 Å^3
• Polar Surface Area: 72.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Partition Coefficient: 1.966
• Hydrophobicity(logP): 1.894

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%