4-Hydroxycyclophosphamide - ≥95% , CAS No.40277-05-2

CAS: 40277-05-2 Cat. No.: H1063972 PubChem CID: 99735

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1COP(=O)(NC1O)N(CCCl)CCCl
• IUPAC Name: 2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2\u03bb5-oxazaphosphinan-4-ol
• InChIKey: RANONBLIHMVXAJ-UHFFFAOYSA-N
• INCHI: 1S/C7H15Cl2N2O3P/c8-2-4-11(5-3-9)15(13)10-7(12)1-6-14-15/h7,12H,1-6H2,(H,10,13)
• Isómeros SMILES: C1COP(=O)(NC1O)N(CCCl)CCCl
• CAS alternativo: 40277-05-2
• PubChem CID: 99735
• Número NSC: 196562
• Términos de entrada MeSH: 4-hydroxycyclophosphamide;4-hydroxycyclophosphamide, (cis)-isomer;4-hydroxycyclophosphamide, (trans)-isomer;NSC 196562

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Clase Organonitrogen compounds
      • Subclass Nitrogen mustard compounds

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Clase: Organonitrogen compounds
• Subclass: Nitrogen mustard compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrogen mustard compounds
• Alternative Parents: Phosphoric monoester diamides Oxazaphosphinanes Oxacyclic compounds Azacyclic compounds Alkanolamines Organopnictogen compounds Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Nitrogen mustard - Phosphoric monoester diamide - Organic phosphoric acid derivative - Oxazaphosphinane - Organic phosphoric acid amide - Azacycle - Organoheterocyclic compound - Alkanolamine - Oxacycle - Alkyl chloride - Organopnictogen compound - Organooxygen compound - Organochloride - Organohalogen compound - Organic oxygen compound - Alkyl halide - Hydrocarbon derivative - Organic oxide - Aliphatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as nitrogen mustard compounds. These are compounds having two beta-haloalkyl groups bound to a nitrogen atom.
• External Descriptors: organochlorine compound - nitrogen mustard - phosphorodiamide

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

Propiedades químicas y físicas

• Peso molecular: 277.080 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 276.02 Da
• Monoisotopic Mass: 276.02 Da
• Topological Polar Surface Area: 61.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 238.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1