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

• ChemBase ID: 31047
• Molecular Formular: C11H9NO4
• Molecular Mass: 219.19346
• Monoisotopic Mass: 219.05315777
• SMILES: c1(noc(c1)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)c1onc(c1)C(=O)O
• InChI: InChI=1S/C11H9NO4/c1-15-8-4-2-3-7(5-8)10-6-9(11(13)14)12-16-10/h2-6H,1H3,(H,13,14)
• InChIKey: MQNOGHHJKQIZKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 668971-56-0
• MDL Number: MFCD05238071
• PubChem SID: 160994354
• PubChem CID: 1090979

CALCULATED PROPERTIES

• Acid pKa: 3.9057975
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.19067153
• LogD (pH = 7.4): -1.419807
• Log P: 1.7907797
• Molar Refractivity: 55.8611 cm^3
• Polarizability: 22.142427 Å^3
• Polar Surface Area: 72.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.005

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%