4-Amino-1,2,5-oxadiazole-3-carboxylic acid - ≥98% , CAS No.78350-50-2

CAS: 78350-50-2 Cat. No.: A195055 Molecular Weight: 129.07 EC Number: 636-071-5

GRADE & PURITY ≥98%

Synonyms

SCHEMBL1001730 | Furazancarboxylic acid, 4-amino- | 3-Aminofurazan-4-carboxylic acid | Oprea1_125002 | EN300-55717 | J-514295 | WHO 9736 | STK394273 | 1,2,5-oxadiazole, OXD2 | 1,2,5-Oxadiazole-3-carboxylicacid, 4-amino- | FT-0733738 | AM20100780 | 4-amino

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

SCHEMBL1001730 | Furazancarboxylic acid, 4-amino- | 3-Aminofurazan-4-carboxylic acid | Oprea1_125002 | EN300-55717 | J-514295 | WHO 9736 | STK394273 | 1, 2, 5-oxadiazole, OXD2 | 1, 2, 5-Oxadiazole-3-carboxylicacid, 4-amino- | FT-0733738 | AM20100780 | 4-amino

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504759210
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504759210
• Canonical Smiles: C1(=NON=C1N)C(=O)O
• IUPAC Name: 4-amino-1,2,5-oxadiazole-3-carboxylic acid
• InChIKey: YOXIXLVJYMCCIB-UHFFFAOYSA-N
• INCHI: 1S/C3H3N3O3/c4-2-1(3(7)8)5-9-6-2/h(H2,4,6)(H,7,8)
• Isomeric SMILES: C1(=NON=C1N)C(=O)O
• Molecular Weight: 129.07
• Reaxy-Rn: 124719
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=124719&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Imidolactams

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Imidolactams
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Imidolactams
• Alternative Parents: Vinylogous amides Heteroaromatic compounds Furazans 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: Imidolactam - Azole - Furazan - Heteroaromatic compound - Vinylogous amide - Oxadiazole - Amino acid or derivatives - Amino acid - Carboxylic acid derivative - Carboxylic acid - Azacycle - Monocarboxylic acid or derivatives - Amine - Organooxygen compound - Organonitrogen compound - Primary amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as imidolactams. These are cyclic organooxygen compounds containing the structure RC(=N)N where the central carbon atom and one of the linked nitrogen atoms are part of the same ring( R here is an organyl group). They can also be viewed as analogs of lactams where the oxygen atom is replaced by a nitrogen 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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 129.070 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 129.017 Da
• Monoisotopic Mass: 129.017 Da
• Topological Polar Surface Area: 102.000 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