(2E)-3-{4-[(dimethyl-1,2-oxazol-4-yl)methoxy]phenyl}prop-2-enoic acid

• ChemBase ID: 57588
• Molecular Formular: C15H15NO4
• Molecular Mass: 273.2839
• Monoisotopic Mass: 273.10010797
• SMILES: o1c(c(c(n1)C)COc1ccc(cc1)/C=C/C(=O)O)C
• Canonical SMILES: OC(=O)/C=C/c1ccc(cc1)OCc1c(C)noc1C
• InChI: InChI=1S/C15H15NO4/c1-10-14(11(2)20-16-10)9-19-13-6-3-12(4-7-13)5-8-15(17)18/h3-8H,9H2,1-2H3,(H,17,18)/b8-5+
• InChIKey: BQZPGKUDULVQNI-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-{4-[(dimethyl-1,2-oxazol-4-yl)methoxy]phenyl}prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-{4-[(dimethyl-1,2-oxazol-4-yl)methoxy]phenyl}prop-2-enoic acid
• Synonyms: (2E)-3-{4-[(3,5-Dimethylisoxazol-4-yl)methoxy]-phenyl}acrylic acid; (2E)-3-{4-[(3,5-dimethylisoxazol-4-yl)methoxy]phenyl}acrylic acid

Database IDs

• CAS Number: 1050884-51-9
• MDL Number: MFCD10686683
• PubChem SID: 162062351
• PubChem CID: 28819337

CALCULATED PROPERTIES

• Acid pKa: 3.8031037
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.69693756
• LogD (pH = 7.4): -0.86363125
• Log P: 2.398365
• Molar Refractivity: 75.3189 cm^3
• Polarizability: 27.836681 Å^3
• Polar Surface Area: 72.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.343

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%