phenylbutazone Calcium - ≥98% , CAS No.70145-60-7

CAS: 70145-60-7 Cat. No.: P768519 EC Number: 274-335-8 PubChem CID: 112362

GRADE & PURITY ≥98%

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCCCC1=C(N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)[O-].CCCCC1=C(N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)[O-].[Ca+2]
• IUPAC Name: calcium;4-butyl-5-oxo-1,2-diphenylpyrazol-3-olate
• InChIKey: XMVFRSAMWBGRNR-UHFFFAOYSA-L
• INCHI: 1S/2C19H20N2O2.Ca/c2*1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16;/h2*4-13,22H,2-3,14H2,1H3;/q;;+2/p-2
• Isomeric SMILES: CCCCC1=C(N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)[O-].CCCCC1=C(N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)[O-].[Ca+2]
• Alternate CAS: 36298-23-4,70145-60-7
• PubChem CID: 112362

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: Pyrazolones Benzene and substituted derivatives Vinylogous amides Vinylogous acids Heteroaromatic compounds Lactams Organic calcium salts Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Phenylpyrazole - Benzenoid - Pyrazolinone - Monocyclic benzene moiety - Heteroaromatic compound - Vinylogous amide - Vinylogous acid - Lactam - Organic calcium salt - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic salt - Organic zwitterion - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 654.800 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 10
• Exact Mass: 654.252 Da
• Monoisotopic Mass: 654.252 Da
• Topological Polar Surface Area: 93.200 Ų
• Heavy Atom Count: 47
• Formal Charge: 0
• Complexity: 411.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 3

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