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

• ChemBase ID: 34729
• Molecular Formular: C11H9NO4
• Molecular Mass: 219.19346
• Monoisotopic Mass: 219.05315777
• SMILES: c1(c(ocn1)c1ccc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1)c1ocnc1C(=O)O
• InChI: InChI=1S/C11H9NO4/c1-15-8-4-2-7(3-5-8)10-9(11(13)14)12-6-16-10/h2-6H,1H3,(H,13,14)
• InChIKey: XVXCIDWYZMBWJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 89205-07-2
• MDL Number: MFCD03644147
• PubChem SID: 160998036
• PubChem CID: 2779782

CALCULATED PROPERTIES

• Log P: 1.3681257
• Molar Refractivity: 55.1285 cm^3
• Polarizability: 22.137772 Å^3
• Polar Surface Area: 72.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.9133215
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.22474462
• LogD (pH = 7.4): -1.8385389

PROPERTIES

Physical Property

• Melting Point: 154-156°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%