(2E)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenyl-1H-pyrazol-4-yl]prop-2-enoic acid

• ChemBase ID: 228299
• Molecular Formular: C20H16N2O4
• Molecular Mass: 348.35204
• Monoisotopic Mass: 348.111007
• SMILES: n1n(cc(c1c1cc2c(OCCO2)cc1)/C=C/C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)/C=C/c1cn(nc1c1ccc2c(c1)OCCO2)c1ccccc1
• InChI: InChI=1S/C20H16N2O4/c23-19(24)9-7-15-13-22(16-4-2-1-3-5-16)21-20(15)14-6-8-17-18(12-14)26-11-10-25-17/h1-9,12-13H,10-11H2,(H,23,24)/b9-7+
• InChIKey: ZOTORXKWXDPWNJ-VQHVLOKHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenyl-1H-pyrazol-4-yl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enoic acid
• Synonyms: 3-[3-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-1-phenyl-1H-pyrazol-4-yl]-acrylic acid

Database IDs

• MDL Number: MFCD06654882
• PubChem SID: 164284209
• PubChem CID: 2345105

CALCULATED PROPERTIES

• Acid pKa: 3.8641346
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1259856
• LogD (pH = 7.4): 0.5354355
• Log P: 3.768113
• Molar Refractivity: 97.1432 cm^3
• Polarizability: 38.5289 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 250 - 252°C
• Hydrophobicity(logP): 4.343

Product Information

• Purity: 95%