4-Oxo Cyclophosphamide - ≥98% , CAS No.27046-19-1

CAS: 27046-19-1 Cat. No.: O333342 Fórmula: C₇H₁₃Cl₂N₂O₃P Peso molecular: 275.07

GRADE & PURITY ≥98%

Synonyms

4-Oxocyclophosphamide | J-016657 | FT-0673363 | NSC 139488 | BRN 5582971 | DTXSID501031077 | VBMZHOCORXMDJU-UHFFFAOYSA-N | CHEBI:1887 | 2-[Bis(2-chloroethyl)amino]-1,3,2-oxazaphosphinan-4-one 2-oxide # | 4H-1,2-Oxazaphosphorin-4-one, 2-[bis(2-chloroethyl)

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

4-Oxo Cyclophosphamide is a minor metabolite of Cyclophosphamide.

Specifications

Sinónimos

4-Oxocyclophosphamide | J-016657 | FT-0673363 | NSC 139488 | BRN 5582971 | DTXSID501031077 | VBMZHOCORXMDJU-UHFFFAOYSA-N | CHEBI:1887 | 2-[Bis(2-chloroethyl)amino]-1,3,2-oxazaphosphinan-4-one 2-oxide # | 4H-1,2-Oxazaphosphorin-4-one, 2-[bis(2-chloroethyl)

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥98%

Nombres e identificadores

Pubchem Sid

504753512

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504753512

Sonrisas canónicas

C1COP(=O)(NC1=O)N(CCCl)CCCl

IUPAC Name

2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5-oxazaphosphinan-4-one

InChIKey

VBMZHOCORXMDJU-UHFFFAOYSA-N

INCHI

1S/C7H13Cl2N2O3P/c8-2-4-11(5-3-9)15(13)10-7(12)1-6-14-15/h1-6H2,(H,10,12,13)

Isómeros SMILES

C1COP(=O)(NC1=O)N(CCCl)CCCl

Peso molecular

275.07

Reaxy-Rn

616843

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=616843&ln=

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: Organic phosphoramides Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Nitrogen mustard - Organic phosphoric acid derivative - Organic phosphoric acid amide - Organoheterocyclic compound - Oxacycle - Azacycle - Alkyl chloride - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organochloride - Organopnictogen compound - Organohalogen compound - Organic oxygen compound - Alkyl halide - 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: nitrogen mustard

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

• Solubilidad: poor in water, >1% in DMSO
• Punto de fusión (°C): 139-141°C (lit.)
• Peso molecular: 275.070 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 274.004 Da
• Monoisotopic Mass: 274.004 Da
• Topological Polar Surface Area: 58.600 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 271.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1