5-Amino-1H-pyrazole-3-acetic acid - ≥97% , CAS No.174891-10-2

CAS: 174891-10-2 Cat. No.: A191554 Molecular Weight: 141.13 EC Number: 674-599-8

GRADE & PURITY ≥97%

Synonyms

174891-10-2|5-Amino-1H-pyrazole-3-acetic acid|2-(3-Amino-1H-pyrazol-5-yl)acetic acid|(5-amino-2h-pyrazol-3-yl)-acetic acid|2-(5-amino-1h-pyrazol-3-yl)acetic acid|1H-Pyrazole-3-acetic acid, 5-amino-|(3-amino-1H-pyrazol-5-yl)acetic acid|MFCD09991896|2566622

Storage

Store at 2-8°C,Protected from light,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

174891-10-2 | 5-Amino-1H-pyrazole-3-acetic acid | 2-(3-Amino-1H-pyrazol-5-yl)acetic acid | (5-amino-2h-pyrazol-3-yl)-acetic acid | 2-(5-amino-1h-pyrazol-3-yl)acetic acid | 1H-Pyrazole-3-acetic acid, 5-amino- | (3-amino-1H-pyrazol-5-yl)acetic acid | MFCD09991896 | 2566622

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Protected from light, Desiccated

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=C(NN=C1N)CC(=O)O
• IUPAC Name: 2-(3-amino-1H-pyrazol-5-yl)acetic acid
• InChIKey: WROZCSTUPGWSLS-UHFFFAOYSA-N
• INCHI: 1S/C5H7N3O2/c6-4-1-3(7-8-4)2-5(9)10/h1H,2H2,(H,9,10)(H3,6,7,8)
• Isomeric SMILES: C1=C(NN=C1N)CC(=O)O
• Molecular Weight: 141.13
• Reaxy-Rn: 11026318
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11026318&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: Pyrazoles
• Alternative Parents: Heteroaromatic compounds Carboxylic acid salts Amino acids Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Primary amines Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrazole - Heteroaromatic compound - Amino acid or derivatives - Carboxylic acid salt - Amino acid - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic salt - Organic zwitterion - Organic nitrogen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Amine - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrazoles. These are compounds containing a pyrazole ring, which is a five-member aromatic ring with two nitrogen atoms (at positions 1 and 2) and three carbon atoms.
• 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 sensitive;Hygroscopic
• Molecular Weight: 141.130 g/mol
• XLogP3: -0.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 141.054 Da
• Monoisotopic Mass: 141.054 Da
• Topological Polar Surface Area: 92.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 139.000
• 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