3-Amino-4-pyrazolecarboxylic acid - ≥95% , CAS No.41680-34-6

CAS: 41680-34-6 Cat. No.: A170254 Molecular Weight: 127.1 EC Number: 255-493-7

GRADE & PURITY ≥95%

Synonyms

1261160-88-6 | Pyrazole-4-carboxylic acid, 3-amino- | EN300-376553 | DS-13792 | STK503433 | 3-Amino-1H-pyrazole-4-carboxylicacid | WLN: T5MNJ CZ DVQ | 0XI8D7H29Z | 4-Pyrazolecarboxylic acid, 3-amino- | SCHEMBL357764 | BBL018009 | SY002128 | 3-Amino-1H-pyr

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Overview

Product Application：

3-Amino-1H-pyrazole-4-carboxylic Acid, is a heterocyclic building block used for the synthesis of more complex pharmaceutical and biologically active compounds, including inhibitors. It can be used for the preparation of some impurities and/or degradation products of Zaleplon, and also for Arylsulfonamidopiperidone derivatives as a novel class of factor Xa inhibitors.

Specifications

Synonyms

1261160-88-6 | Pyrazole-4-carboxylic acid, 3-amino- | EN300-376553 | DS-13792 | STK503433 | 3-Amino-1H-pyrazole-4-carboxylicacid | WLN: T5MNJ CZ DVQ | 0XI8D7H29Z | 4-Pyrazolecarboxylic acid, 3-amino- | SCHEMBL357764 | BBL018009 | SY002128 | 3-Amino-1H-pyr

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Protected from light

Shipped In

Wet ice

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

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504756339
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756339
• Canonical Smiles: C1=NNC(=C1C(=O)O)N
• IUPAC Name: 5-amino-1H-pyrazole-4-carboxylic acid
• InChIKey: KMRVTZLKQPFHFS-UHFFFAOYSA-N
• INCHI: 1S/C4H5N3O2/c5-3-2(4(8)9)1-6-7-3/h1H,(H,8,9)(H3,5,6,7)
• Isomeric SMILES: C1=NNC(=C1C(=O)O)N
• WGK Germany: 3
• RTECS: UQ6390000
• Molecular Weight: 127.1
• Reaxy-Rn: 879056
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=879056&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: Pyrazole carboxylic acids and derivatives
• Alternative Parents: Vinylogous amides Heteroaromatic compounds Amino acids Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Primary amines Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrazole-4-carboxylic acid or derivatives - Vinylogous amide - Heteroaromatic compound - Amino acid or derivatives - Amino acid - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organic oxygen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organopnictogen compound - Amine - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Sensitivity: light & Moisture & heat sensitive
• Melt Point(°C): 125℃
• Molecular Weight: 127.100 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 127.038 Da
• Monoisotopic Mass: 127.038 Da
• Topological Polar Surface Area: 92.000 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 127.000
• 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