GRADE & PURITY ≥95%

Synonyms

DTXSID10311053 | Benzyl 3-({amino[bis(2-chloroethyl)amino]phosphoryl}oxy)propanoate | benzyl 3-((amino(bis(2-chloroethyl)amino)phosphoryl)oxy)propanoate | Propanoic acid,3-[[amino[bis(2-chloroethyl)amino]phosphinyl]oxy]-, phenylmethyl ester | Carboxyphosp

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

Intermediate in the production of Cyclophosphamide metabolites.

Specifications

Synonyms

DTXSID10311053 | Benzyl 3-({amino[bis(2-chloroethyl)amino]phosphoryl}oxy)propanoate | benzyl 3-((amino(bis(2-chloroethyl)amino)phosphoryl)oxy)propanoate | Propanoic acid, 3-[[amino[bis(2-chloroethyl)amino]phosphinyl]oxy]-, phenylmethyl ester | Carboxyphosp

Specifications & Purity

≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)COC(=O)CCOP(=O)(N)N(CCCl)CCCl
• IUPAC Name: benzyl 3-[amino-[bis(2-chloroethyl)amino]phosphoryl]oxypropanoate
• InChIKey: URRQYEVJTAKGKS-UHFFFAOYSA-N
• INCHI: 1S/C14H21Cl2N2O4P/c15-7-9-18(10-8-16)23(17,20)22-11-6-14(19)21-12-13-4-2-1-3-5-13/h1-5H,6-12H2,(H2,17,20)
• Isomeric SMILES: C1=CC=C(C=C1)COC(=O)CCOP(=O)(N)N(CCCl)CCCl
• Molecular Weight: 383.21
• Reaxy-Rn: 2396790
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2396790&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzyloxycarbonyls

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzyloxycarbonyls
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyloxycarbonyls
• Alternative Parents: Nitrogen mustard compounds Phosphoric monoester diamides Phosphate esters Carboxylic acid esters Monocarboxylic acids and derivatives Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzyloxycarbonyl - Nitrogen mustard - Phosphoric monoester diamide - Organic phosphoric acid derivative - Phosphoric acid ester - Organic phosphoric acid amide - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organonitrogen compound - Organochloride - Organic oxide - Organohalogen compound - Organopnictogen compound - Alkyl halide - Organic oxygen compound - Alkyl chloride - Carbonyl group - Organic nitrogen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.
• 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

• Solubility: Chloroform (Slightly), Methanol (Slightly)
• Molecular Weight: 383.200 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 12
• Exact Mass: 382.062 Da
• Monoisotopic Mass: 382.062 Da
• Topological Polar Surface Area: 81.900 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 389.000
• 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