3(2H)-Benzoxazolepropanoic acid, 2-((1,5-dihydro-3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-ylidene)ethylidene)-

Base Information

• Chemical Name: 3(2H)-Benzoxazolepropanoic acid, 2-((1,5-dihydro-3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-ylidene)ethylidene)-
• CAS No.: 72796-92-0
• Molecular Formula: C22H19N3O7S
• Molecular Weight: 469.47
• Mol file: 72796-92-0.mol

Synonyms:72796-92-0;2-(2-(3-Methyl-5-oxo-1-(4-sulfophenyl)-2-pyrazolin-4-ylidene)ethylidene)-3-benzoxazolinepropionic acid;3(2H)-Benzoxazolepropanoic acid, 2-(2-(1,5-dihydro-3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-ylidene)ethylidene)-;3-((Z)-2-((Z)-2-(3-Methyl-5-oxo-1-(4-sulfophenyl)-1H-pyrazol-4(5H)-ylidene)ethylidene)benzo[d]oxazol-3(2H)-yl)propanoic acid;3(2H)-Benzoxazolepropanoic acid, 2-((1,5-dihydro-3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-ylidene)ethylidene)-;C22H19N3O7S;C22-H19-N3-O7-S;2-[2-[3-Methyl-5-oxo-1-(4-sulfophenyl)-2-pyrazolin-4-ylidene]ethylidene]-3-benzoxazolinepropionic acid;3(2H)-Benzoxazolepropanoic acid, 2-[[1,5-dihydro-3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-ylidene]ethylidene]-

Chemical Property of 3(2H)-Benzoxazolepropanoic acid, 2-((1,5-dihydro-3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-ylidene)ethylidene)-

Chemical Property:

• Density: 1.49g/cm³
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 6
• Exact Mass: 469.09437113
• Heavy Atom Count: 33
• Complexity: 990

Purity/Quality:

97% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1=NN(C(=O)C1=CC=C2N(C3=CC=CC=C3O2)CCC(=O)O)C4=CC=C(C=C4)S(=O)(=O)O
• Isomeric SMILES: CC\1=NN(C(=O)/C1=C\C=C/2\N(C3=CC=CC=C3O2)CCC(=O)O)C4=CC=C(C=C4)S(=O)(=O)O

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