3-(2-Chloroethyl)octahydro-2-hydroxy-1,3,6,2-oxadiazaphosphonine 2-Oxide - ≥95% , CAS No.158401-52-6

CAS: 158401-52-6 Cat. No.: C333301 Molecular Weight: 242.64

GRADE & PURITY ≥95%

Synonyms

E?-oxadiazaphosphonan-2-one | AKOS037647817 | DTXSID00166418 | Cyclophosphamide Related Compound B | 3-(2-Chloroethyl)octahydro-2-hydroxy-1,3,6,2-oxadiazaphosphonine 2-Oxide | 3-(2-Chloroethyl)-2-hydroxy-1,3,6,2-oxadiazaphosphonane 2-oxide | 3-(2-Chloroet

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

3-(2-Chloroethyl)octahydro-2-hydroxy-1,3,6,2-oxadiazaphosphonine 2-Oxide is a metabolite of Cyclophosphamide (C988580).

Specifications

Synonyms

E?-oxadiazaphosphonan-2-one | AKOS037647817 | DTXSID00166418 | Cyclophosphamide Related Compound B | 3-(2-Chloroethyl)octahydro-2-hydroxy-1, 3, 6, 2-oxadiazaphosphonine 2-Oxide | 3-(2-Chloroethyl)-2-hydroxy-1, 3, 6, 2-oxadiazaphosphonane 2-oxide | 3-(2-Chloroet

Specifications & Purity

≥95%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504762388
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504762388
• Canonical Smiles: C1CNCCN(P(=O)(OC1)O)CCCl
• IUPAC Name: 3-(2-chloroethyl)-2-hydroxy-1,3,6,2λ5-oxadiazaphosphonane 2-oxide
• InChIKey: SIMWMEHPUXRDQD-UHFFFAOYSA-N
• INCHI: 1S/C7H16ClN2O3P/c8-2-5-10-6-4-9-3-1-7-13-14(10,11)12/h9H,1-7H2,(H,11,12)
• Isomeric SMILES: C1CNCCN(P(=O)(OC1)O)CCCl
• RTECS: RO0206070
• Molecular Weight: 242.64
• Reaxy-Rn: 7025504
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7025504&ln=

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 monoamides
          • Level6 Phosphoric monoester monoamides

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in water.
• Melt Point(°C): >204° C (dec.)
• Molecular Weight: 242.640 g/mol
• XLogP3: -2.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 242.059 Da
• Monoisotopic Mass: 242.059 Da
• Topological Polar Surface Area: 61.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 217.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1