(5-Amino-[1,3,4]thiadiazol-2-yl)-acetic acid - ≥98% , CAS No.118863-94-8

CAS: 118863-94-8 Cat. No.: A179985 Molecular Weight: 159.2

GRADE & PURITY ≥98%

Synonyms

STK887527 | 5-Amino-[1,3,4]-thiadiazole-2-acetic acid | MFCD01346801 | VS-07079 | BBL020168 | 2-(5-amino-1,3,4-thiadiazol-2-yl)acetic acid | (5-amino-1,3,4-thiadiazol-2-yl)acetic acid | 1,3,4-Thiadiazole-2-acetic acid, 5-amino- | (5-amino-[1,3,4]thiadiazo

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

STK887527 | 5-Amino-[1, 3, 4]-thiadiazole-2-acetic acid | MFCD01346801 | VS-07079 | BBL020168 | 2-(5-amino-1, 3, 4-thiadiazol-2-yl)acetic acid | (5-amino-1, 3, 4-thiadiazol-2-yl)acetic acid | 1, 3, 4-Thiadiazole-2-acetic acid, 5-amino- | (5-amino-[1, 3, 4]thiadiazo

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C(C1=NN=C(S1)N)C(=O)O
• IUPAC Name: 2-(5-amino-1,3,4-thiadiazol-2-yl)acetic acid
• InChIKey: SJDNCVUWFRSPJC-UHFFFAOYSA-N
• INCHI: 1S/C4H5N3O2S/c5-4-7-6-2(10-4)1-3(8)9/h1H2,(H2,5,7)(H,8,9)
• Isomeric SMILES: C(C1=NN=C(S1)N)C(=O)O
• Molecular Weight: 159.2
• Reaxy-Rn: 134881
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=134881&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Thiadiazoles
        • Level5 Aminothiadiazoles
          • Level6 2-amino-1,3,4-thiadiazoles
            • Level7 2-amino-5-substituted-1,3,4-thiadiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Thiadiazoles
• Intermediate Tree Nodes: Aminothiadiazoles - 2-amino-1,3,4-thiadiazoles
• Direct Parent: 2-amino-5-substituted-1,3,4-thiadiazoles
• Alternative Parents: Heteroaromatic compounds Amino acids Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Primary amines Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-amino-5-substituted-1,3,4-thiadiazole - Heteroaromatic compound - Amino acid or derivatives - Amino acid - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Amine - Primary amine - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-amino-5-substituted-1,3,4-thiadiazoles. These are thiadiazoles with an amino group attached to the 2-position of a 1,3,4-thiadiazole ring, as well as a substituent at the 5-position.
• 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

• Molecular Weight: 159.170 g/mol
• XLogP3: -0.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 159.01 Da
• Monoisotopic Mass: 159.01 Da
• Topological Polar Surface Area: 117.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 142.000
• 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