Allyl 3,5-diamino-1H-pyrazole-4-carboxylate - ≥98% , CAS No.1613191-73-3

CAS: 1613191-73-3 Cat. No.: A191264 Peso molecular: 182.18

GRADE & PURITY ≥98%

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Argon charged

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 504772344
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772344
• Sonrisas canónicas: C=CCOC(=O)C1=C(NN=C1N)N
• IUPAC Name: prop-2-enyl 3,5-diamino-1H-pyrazole-4-carboxylate
• InChIKey: QPTWDVFFLRWIAM-UHFFFAOYSA-N
• INCHI: 1S/C7H10N4O2/c1-2-3-13-7(12)4-5(8)10-11-6(4)9/h2H,1,3H2,(H5,8,9,10,11)
• Isómeros SMILES: C=CCOC(=O)C1=C(NN=C1N)N
• Peso molecular: 182.18
• Reaxy-Rn: 27080033
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=27080033&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrazole carboxylic acids and derivatives
• Alternative Parents: Imidolactams Vinylogous amides 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: Pyrazole-4-carboxylic acid or derivatives - Imidolactam - Vinylogous amide - Heteroaromatic compound - Amino acid or derivatives - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Amine - Organic oxygen compound - Organic nitrogen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyrazole carboxylic acids and derivatives. These are heterocyclic compounds containing a pyrazole ring in which a hydrogen atom is replaced by a carboxylic acid 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

Propiedades químicas y físicas

• Peso molecular: 182.180 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 182.08 Da
• Monoisotopic Mass: 182.08 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 209.000
• 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