4-(3-Aminopropyl)-1,2,5-oxadiazole-3-carboxylic acid 5-oxide - ≥95% , CAS No.352647-66-6

CAS: 352647-66-6 Cat. No.: A1040410 Molecular Weight: 187.150

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C(CC1=[N+](ON=C1C(=O)O)[O-])CN
• IUPAC Name: 4-(3-aminopropyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-carboxylic acid
• InChIKey: ZCXKKBXIVGYOHV-UHFFFAOYSA-N
• INCHI: 1S/C6H9N3O4/c7-3-1-2-4-5(6(10)11)8-13-9(4)12/h1-3,7H2,(H,10,11)
• Molecular Weight: 187.150

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Amines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Not available
• Direct Parent: Aralkylamines
• Alternative Parents: Furoxans Heteroaromatic compounds Carboxylic acid salts Amino acids Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic salts Organic oxides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aralkylamine - Furoxan - Azole - Furazan - Heteroaromatic compound - Oxadiazole - Amino acid or derivatives - Carboxylic acid salt - Amino acid - Carboxylic acid derivative - Carboxylic acid - Azacycle - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Primary aliphatic amine - Organopnictogen compound - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Organic oxide - Primary amine - Organic salt - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group.
• 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: 187.150 g/mol
• XLogP3: -2.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 187.059 Da
• Monoisotopic Mass: 187.059 Da
• Topological Polar Surface Area: 115.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 189.000
• 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