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

CAS: 27046-19-1 Cat. No.: O333342 Formule: C₇H₁₃Cl₂N₂O₃P Poids moléculaire: 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

Vue d’ensemble

4-Oxo Cyclophosphamide is a minor metabolite of Cyclophosphamide.

Specifications

Synonymes

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)

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥98%

Noms et identifiants

Pubchem Sid

504753512

Pubchem Sid Url

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

Sourires canoniques

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)

Isomères SMILES

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

Poids moléculaire

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
    • Classe Organonitrogen compounds
      • Subclass Nitrogen mustard compounds

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Classe: 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
• Description: 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

Propriétés chimiques et physiques

• Solubilité: poor in water, >1% in DMSO
• Point de fusion (°C): 139-141°C (lit.)
• Poids moléculaire: 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