4-[(dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoic acid

• ChemBase ID: 123164
• Molecular Formular: C14H15NO5
• Molecular Mass: 277.2726
• Monoisotopic Mass: 277.09502259
• SMILES: c1(c(onc1C)C)COc1c(cc(C(=O)O)cc1)OC
• Canonical SMILES: COc1cc(ccc1OCc1c(C)noc1C)C(=O)O
• InChI: InChI=1S/C14H15NO5/c1-8-11(9(2)20-15-8)7-19-12-5-4-10(14(16)17)6-13(12)18-3/h4-6H,7H2,1-3H3,(H,16,17)
• InChIKey: APEFXJUOGYEBEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoic acid
• IUPAC Traditional name: 4-[(dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoic acid
• Synonyms: 4-((3,5-dimethylisoxazol-4-yl)methoxy)-3-methoxybenzoic acid; 4-(3,5-Dimethyl-isoxazol-4-ylmethoxy)-3-methoxy-benzoic acid

Database IDs

• MDL Number: MFCD03988204
• PubChem SID: 162217517
• PubChem CID: 2433161

CALCULATED PROPERTIES

• Acid pKa: 4.133419
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.35273537
• LogD (pH = 7.4): -1.3427261
• Log P: 1.7354362
• Molar Refractivity: 72.0364 cm^3
• Polarizability: 26.877588 Å^3
• Polar Surface Area: 81.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216 - 218°C
• Hydrophobicity(logP): 1.85

Product Information

• Purity: 95%