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

• ChemBase ID: 16663
• Molecular Formular: C13H13NO4
• Molecular Mass: 247.24662
• Monoisotopic Mass: 247.0844579
• SMILES: c1(COc2ccc(cc2)C(=O)O)c(noc1C)C
• Canonical SMILES: OC(=O)c1ccc(cc1)OCc1c(C)noc1C
• InChI: InChI=1S/C13H13NO4/c1-8-12(9(2)18-14-8)7-17-11-5-3-10(4-6-11)13(15)16/h3-6H,7H2,1-2H3,(H,15,16)
• InChIKey: FZZOXUGENAQGIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02654899
• PubChem SID: 160979970
• PubChem CID: 706052

CALCULATED PROPERTIES

• Acid pKa: 4.3565974
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7208527
• LogD (pH = 7.4): -1.0283358
• Log P: 1.8931074
• Molar Refractivity: 65.5732 cm^3
• Polarizability: 24.325861 Å^3
• Polar Surface Area: 72.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 226°C
• Hydrophobicity(logP): 2.209

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%