4-Hydroperoxyisophosphamide - ≥98% , CAS No.39800-28-7

CAS: 39800-28-7 Cat. No.: H1015299 Molecular Weight: 293.080

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1COP(=O)(N(C1OO)CCCl)NCCCl
• IUPAC Name: N,3-bis(2-chloroethyl)-4-hydroperoxy-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine
• InChIKey: YGZIWEZFFBPCLN-UHFFFAOYSA-N
• INCHI: 1S/C7H15Cl2N2O4P/c8-2-4-10-16(13)11(5-3-9)7(15-12)1-6-14-16/h7,12H,1-6H2,(H,10,13)
• Molecular Weight: 293.080

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Oxazaphosphinanes
      • Subclass Isofamides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Oxazaphosphinanes
• Subclass: Isofamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Isofamides
• Alternative Parents: Phosphoric monoester diamides Peroxols Oxacyclic compounds Azacyclic compounds Alkyl hydroperoxides Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Isofamide - Phosphoric monoester diamide - Organic phosphoric acid derivative - Organic phosphoric acid amide - Hydroperoxide - Alkyl hydroperoxide - Peroxol - Azacycle - Oxacycle - Organopnictogen compound - Alkyl chloride - Organooxygen compound - Organonitrogen compound - Organochloride - Organic oxygen compound - Organohalogen compound - Organic oxide - Alkyl halide - Organic nitrogen compound - Hydrocarbon derivative - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as isofamides. These are oxazaphospholanes containing the isofamide skeleton. Isofamide is a heterocyclic compound made up of a 1,3,2-oxazaphospholane, where the phosphorus atom is part of a phosphodiamide group, and the oxazaphospholane is substituted by two haloalkyl chains.
• 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

Chemical and Physical Properties

• Molecular Weight: 293.080 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 292.015 Da
• Monoisotopic Mass: 292.015 Da
• Topological Polar Surface Area: 71.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 259.000
• 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