4-Formamidoantipyrine - Moligand™, ≥95% , CAS No.1672-58-8

CAS: 1672-58-8 Cat. No.: N769822 Molecular Weight: 231.25 Beilstein Registry Number: 217665 EC Number: 216-808-3 PubChem CID: 72666

GRADE & PURITY Moligand™, ≥95%

Synonyms

N-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)formamide | 4-Formylamino Antipyrine

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

4-Formylaminoantipyrines are grouped under the class of biodegradable organic micropollutants (OMPs).

Application：

4-Formylaminoantipyrine may be used as an analytical reference standard for the determination of the analyte in:
Aqueous samples by ultra-high performance liquid chromatography-high resolution mass spectrometry (UHPLC-HRMS).
Groundwater, surface water and wastewater samples by online mixed-bed multilayer solid-phase extraction (SPE) and HPLC combined with tandem mass spectrometry (MS/MS).

Specifications

Synonyms

N-(1, 5-Dimethyl-3-oxo-2-phenyl-2, 3-dihydro-1H-pyrazol-4-yl)formamide | 4-Formylamino Antipyrine

Specifications & Purity

Moligand™, ≥95%

Storage

Protected from light, Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Grade

Moligand™

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 528760865
• Canonical Smiles: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC=O
• IUPAC Name: N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)formamide
• InChIKey: WSJBSKRPKADYRQ-UHFFFAOYSA-N
• INCHI: 1S/C12H13N3O2/c1-9-11(13-8-16)12(17)15(14(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16)
• Isomeric SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC=O
• WGK Germany: 3
• PubChem CID: 72666
• Molecular Weight: 231.25
• Beilstein: 217665

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 Heteroaromatic compounds Lactams Propargyl-type 1,3-dipolar organic compounds Carboximidic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - Monocyclic benzene moiety - Benzenoid - Pyrazolinone - Heteroaromatic compound - Vinylogous amide - Lactam - Carboximidic acid - Carboximidic acid derivative - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen 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: formamides - pyrazolone

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

• Sensitivity: moisture & air sensitive；Heat sensitive
• Molecular Weight: 231.250 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 231.101 Da
• Monoisotopic Mass: 231.101 Da
• Topological Polar Surface Area: 52.700 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 359.000
• 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: 1