(2E)-3-[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]prop-2-enoic acid

• ChemBase ID: 42061
• Molecular Formular: C17H13NO3
• Molecular Mass: 279.29002
• Monoisotopic Mass: 279.08954328
• SMILES: c12c(onc1ccc(c2)/C=C/C(=O)O)c1ccc(cc1)C
• Canonical SMILES: OC(=O)/C=C/c1ccc2c(c1)c(on2)c1ccc(cc1)C
• InChI: InChI=1S/C17H13NO3/c1-11-2-6-13(7-3-11)17-14-10-12(5-9-16(19)20)4-8-15(14)18-21-17/h2-10H,1H3,(H,19,20)/b9-5+
• InChIKey: YPDPEHKRYOMXIP-WEVVVXLNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]prop-2-enoic acid
• Synonyms: 3-[3-(4-Methylphenyl)-2,1-benzisoxazol-5-yl]-acrylic acid; 3-[3-(4-methylphenyl)-2,1-benzisoxazol-5-yl]acrylic acid

Database IDs

• MDL Number: MFCD00663847
• PubChem SID: 162046824
• PubChem CID: 5399177

CALCULATED PROPERTIES

• Acid pKa: 4.185688
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6243298
• LogD (pH = 7.4): 0.9134381
• Log P: 3.9566066
• Molar Refractivity: 80.635 cm^3
• Polarizability: 32.4511 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 295 °C; 295°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%