5-Hydroxy-3-methyl-1-(6-nitro-2-benzothiazolyl)-1H-pyrazole-4-acetic acid

Base Information

• Chemical Name: 5-Hydroxy-3-methyl-1-(6-nitro-2-benzothiazolyl)-1H-pyrazole-4-acetic acid
• CAS No.: 84968-81-0
• Molecular Formula: C13H10 N4 O5 S
• Molecular Weight: 334.31
• DSSTox Substance ID: DTXSID001005302
• Wikidata: Q83000655
• Mol file: 84968-81-0.mol

Synonyms:84968-81-0;5-Hydroxy-3-methyl-1-(6-nitro-2-benzothiazolyl)-1H-pyrazole-4-acetic acid;1H-Pyrazole-4-acetic acid, 5-hydroxy-3-methyl-1-(6-nitro-2-benzothiazolyl)-;DTXSID001005302;C13-H10-N4-O5-S;LS-127959;[5-Methyl-2-(6-nitro-1,3-benzothiazol-2-yl)-3-oxo-2,3-dihydro-1H-pyrazol-4-yl]acetic acid

Chemical Property of 5-Hydroxy-3-methyl-1-(6-nitro-2-benzothiazolyl)-1H-pyrazole-4-acetic acid

Chemical Property:

• Vapor Pressure: 3.33E-17mmHg at 25°C
• Boiling Point: 639°C at 760 mmHg
• Flash Point: 340.3°C
• PSA: 162.04000
• Density: 1.617g/cm³
• LogP: 2.14220
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 3
• Exact Mass: 334.03719061
• Heavy Atom Count: 23
• Complexity: 589

Purity/Quality:

5-HYDROXY-3-METHYL-1-(6-NITRO-2-BENZOTHIAZOLYL)-1H-PYRAZOLE-4-ACETIC A CID 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C(=O)N(N1)C2=NC3=C(S2)C=C(C=C3)[N+](=O)[O-])CC(=O)O

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