Bisazir , CAS No.13687-09-7

CAS: 13687-09-7 Cat. No.: B1032700 Formule: C₅H₁₂N₃PS Poids moléculaire: 177.21 PubChem CID: 114691

Storage

Room temperature

Specifications

Conditions de stockage de stockage

Room temperature

Noms et identifiants

• Sourires canoniques: CNP(=S)(N1CC1)N2CC2
• IUPAC Name: N-[bis(aziridin-1-yl)phosphinothioyl]methanamine
• InChIKey: NZPKARLAFLAVLO-UHFFFAOYSA-N
• INCHI: 1S/C5H12N3PS/c1-6-9(10,7-2-3-7)8-4-5-8/h2-5H2,1H3,(H,6,10)
• Isomères SMILES: CNP(=S)(N1CC1)N2CC2
• PubChem CID: 114691
• Poids moléculaire: 177.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Organic thiophosphoric acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Organic thiophosphoric acids and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Organic thiophosphoric acids and derivatives
• Alternative Parents: Aziridines Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Organic thiophosphoric acid or derivatives - Azacycle - Organoheterocyclic compound - Aziridine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as organic thiophosphoric acids and derivatives. These are organic compounds containing the thiophosphoric acid functional group or a derivative thereof, with the general structure RP(R')(R'')=S, where R,R',R'' = O,N, halogen residue.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 177.210 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 177.049 Da
• Monoisotopic Mass: 177.049 Da
• Topological Polar Surface Area: 50.100 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 171.000
• 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