3-Amino-1,2,4-triazole-5-carboxylic acid hydrate - ≥98% , CAS No.304655-78-5

CAS: 304655-78-5 Cat. No.: A169427 Peso molecular: 128.09 (anhydrous basis) Número EC: 629-666-6

GRADE & PURITY ≥98%

Synonyms

AKOS028109391 | MFCD00149595 | SCHEMBL15332100 | 5-Amino-4H-[1,2,4]triazole-3-carboxylic acid monohydrate | E77188 | AS-71103 | 3-amino-1H-1,2,4-triazole-5-carboxylicacidhydrate | 1H-1,2,4-Triazole-3-carboxylicacid, 5-amino-, hydrate (1:1) | 3-Amino-1,2,4

Storage

Room temperature

Shipped In

Normal

Descripción general

3-Amino-1,2,4-triazole-5-carboxylic acid (AmTAZAc) has been used in the synthesis of new three-dimensional metal-organic framework, [ZnF(AmTAZ)] solvents

Specifications

Sinónimos

AKOS028109391 | MFCD00149595 | SCHEMBL15332100 | 5-Amino-4H-[1, 2, 4]triazole-3-carboxylic acid monohydrate | E77188 | AS-71103 | 3-amino-1H-1, 2, 4-triazole-5-carboxylicacidhydrate | 1H-1, 2, 4-Triazole-3-carboxylicacid, 5-amino-, hydrate (1:1) | 3-Amino-1, 2, 4

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488199125
• Sonrisas canónicas: C1(=NC(=NN1)N)C(=O)O.O
• IUPAC Name: 3-amino-1H-1,2,4-triazole-5-carboxylic acid;hydrate
• InChIKey: AGJCUQSNRFXRDU-UHFFFAOYSA-N
• INCHI: 1S/C3H4N4O2.H2O/c4-3-5-1(2(8)9)6-7-3;/h(H,8,9)(H3,4,5,6,7);1H2
• Isómeros SMILES: C1(=NC(=NN1)N)C(=O)O.O
• WGK Alemania: 3
• Peso molecular: 128.09 (anhydrous basis)
• Reaxy-Rn: 33238466
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=33238466&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Triazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Triazoles
• Alternative Parents: 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: 1,2,4-triazole - Heteroaromatic compound - Amino acid or derivatives - Amino acid - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Amine - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as triazoles. These are compounds containing a five-member aromatic ring of two carbon atoms and three nitrogen 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

Propiedades químicas y físicas

• Solubilidad: Slightly soluble in water.
• Punto de fusión (°C): 182℃
• Peso molecular: 146.110 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 146.044 Da
• Monoisotopic Mass: 146.044 Da
• Topological Polar Surface Area: 106.000 Ų
• Heavy Atom Count: 10
• 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: 2

XLogP3

Referencias

1. Ben Zhang, Dapeng Zhou, Xiaogai Lv, Ying Xu, Yuanchen Cui.  (2013)  Synthesis of polyaspartic acid/3-amino-1H-1,2,4-triazole-5-carboxylic acid hydrate graft copolymer and evaluation of its corrosion inhibition and scale inhibition performance.  DESALINATION,      [PMID:] [10.1016/j.desal.2013.08.005]