Ethyl 5-amino-1-phenyl-1H-pyrazole-3-carboxylate - ≥97% , CAS No.866837-96-9

CAS: 866837-96-9 Cat. No.: E357752 Molecular Weight: 231.25

GRADE & PURITY ≥97%

Synonyms

DS-11770 | MFCD07388406 | AKOS005146013 | 1H-Pyrazole-3-carboxylic acid, 5-amino-1-phenyl-, ethyl ester | AC-2265 | AMY11952 | ETHYL 5-AMINO-1-PHENYLPYRAZOLE-3-CARBOXYLATE | BCP04507 | SRDSLLHGDLOTGF-UHFFFAOYSA-N | FT-0646626 | ethyl 5-amino-1-phenyl-1H-p

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

DS-11770 | MFCD07388406 | AKOS005146013 | 1H-Pyrazole-3-carboxylic acid, 5-amino-1-phenyl-, ethyl ester | AC-2265 | AMY11952 | ETHYL 5-AMINO-1-PHENYLPYRAZOLE-3-CARBOXYLATE | BCP04507 | SRDSLLHGDLOTGF-UHFFFAOYSA-N | FT-0646626 | ethyl 5-amino-1-phenyl-1H-p

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504769442
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504769442
• Canonical Smiles: CCOC(=O)C1=NN(C(=C1)N)C2=CC=CC=C2
• IUPAC Name: ethyl 5-amino-1-phenylpyrazole-3-carboxylate
• InChIKey: SRDSLLHGDLOTGF-UHFFFAOYSA-N
• INCHI: 1S/C12H13N3O2/c1-2-17-12(16)10-8-11(13)15(14-10)9-6-4-3-5-7-9/h3-8H,2,13H2,1H3
• Isomeric SMILES: CCOC(=O)C1=NN(C(=C1)N)C2=CC=CC=C2
• Molecular Weight: 231.25
• Reaxy-Rn: 11219056
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11219056&ln=

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: Pyrazole carboxylic acids and derivatives Benzene and substituted derivatives Heteroaromatic compounds Carboxylic acid esters Amino acids and derivatives Azacyclic compounds Primary amines Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - Pyrazole-5-carboxylic acid or derivatives - Pyrazole-3-carboxylic acid or derivatives - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Amine - Organic oxygen compound - Primary amine - Organic nitrogen 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: 231.250 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 231.101 Da
• Monoisotopic Mass: 231.101 Da
• Topological Polar Surface Area: 70.100 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 266.000
• 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