Dechloroethylcyclophosphamide - ≥95% , CAS No.36761-83-8

CAS: 36761-83-8 Cat. No.: D1351007 Molecular Weight: 198.59 PubChem CID: 114861

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CNP(=O)(OC1)NCCCl
• IUPAC Name: N-(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine
• InChIKey: DZKGMGPLDJOVCX-UHFFFAOYSA-N
• INCHI: 1S/C5H12ClN2O2P/c6-2-4-8-11(9)7-3-1-5-10-11/h1-5H2,(H2,7,8,9)
• Isomeric SMILES: C1CNP(=O)(OC1)NCCCl
• PubChem CID: 114861
• Molecular Weight: 198.59

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Organic phosphoric acids and derivatives
      • Subclass Organic phosphoramides
        • Level5 Organic phosphoric acid diamides
          • Level6 Phosphoric monoester diamides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic phosphoric acids and derivatives
• Subclass: Organic phosphoramides
• Intermediate Tree Nodes: Organic phosphoric acid diamides
• Direct Parent: Phosphoric monoester diamides
• Alternative Parents: Oxazaphosphinanes Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Phosphoric monoester diamide - Oxazaphosphinane - Organoheterocyclic compound - Azacycle - Oxacycle - Alkyl chloride - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Alkyl halide - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phosphoric monoester diamides. These are organophosphorus compounds containing a monoamide derivative of a phosphoric acid diester functional group. They have the general structure R1OP(=O)(N(R2)R3)N(R4)R5, where R1 = organyl group and R2-R5 = H or organyl.
• External Descriptors: 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

Chemical and Physical Properties

• Molecular Weight: 198.590 g/mol
• XLogP3: -0.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 198.032 Da
• Monoisotopic Mass: 198.032 Da
• Topological Polar Surface Area: 50.400 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 167.000
• 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