1H-Tetrazole-5-acetic acid - ≥98%(T) , CAS No.21743-75-9

CAS: 21743-75-9 Cat. No.: H138498 Molecular Weight: 128.09 EC Number: 244-563-2

GRADE & PURITY ≥98%(T)

Synonyms

(2H-tetrazol-5-yl)-acetic acid | NSC 282047 | NSC282047 | NSC-282047 | T72085 | AKOS001216672 | EINECS 244-563-2 | BB 0237407 | J-505374 | BBL010266 | SCHEMBL241024 | ChemDiv2_000218 | EN300-24031 | 1H-tetrazole-5acetic acid | 1H-Tetrazole-5-acetic acid |

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

1H-Tetrazole-5-acetic acid H2tza) can be prepared from ethyl 2-(1H-tetrazol-5-yl)acetate.

Specifications

Synonyms

(2H-tetrazol-5-yl)-acetic acid | NSC 282047 | NSC282047 | NSC-282047 | T72085 | AKOS001216672 | EINECS 244-563-2 | BB 0237407 | J-505374 | BBL010266 | SCHEMBL241024 | ChemDiv2_000218 | EN300-24031 | 1H-tetrazole-5acetic acid | 1H-Tetrazole-5-acetic acid |

Specifications & Purity

≥98%(T)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%(T)

Names and Identifiers

• Pubchem Sid: 504755974
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504755974
• Canonical Smiles: C(C1=NNN=N1)C(=O)O
• IUPAC Name: 2-(2H-tetrazol-5-yl)acetic acid
• InChIKey: JUNAPQMUUHSYOV-UHFFFAOYSA-N
• INCHI: 1S/C3H4N4O2/c8-3(9)1-2-4-6-7-5-2/h1H2,(H,8,9)(H,4,5,6,7)
• Isomeric SMILES: C(C1=NNN=N1)C(=O)O
• WGK Germany: 3
• Molecular Weight: 128.09
• Reaxy-Rn: 1102788
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1102788&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Tetrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Tetrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetrazoles
• Alternative Parents: Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Heteroaromatic compound - Tetrazole - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as tetrazoles. These are organic compounds containing a tetrazole ring, which is a five-member aromatic heterocycle made up of four nitrogen atoms and a one carbon atom.
• 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

• Solubility: Soluble in methanol (50 mg/ml)
• Sensitivity: Air sensitive
• Melt Point(°C): 177°C
• Molecular Weight: 128.090 g/mol
• XLogP3: -1.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 128.033 Da
• Monoisotopic Mass: 128.033 Da
• Topological Polar Surface Area: 91.800 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 116.000
• 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