Carboxyphosphamide Benzyl Ester - ≥95% , CAS No.37979-67-2

CAS: 37979-67-2 Cat. No.: C347178 Fórmula: C₁₄H₂₁Cl₂N₂O₄P Peso molecular: 383.21

CALIDAD & PUREZA ≥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

Descripción general

Intermediate in the production of Cyclophosphamide metabolites.

Especificaciones

Sinónimos

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

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥95%

Nombres e identificadores

Pubchem Sid

508815967

Sonrisas canónicas

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)

Isómeros SMILES

C1=CC=C(C=C1)COC(=O)CCOP(=O)(N)N(CCCl)CCCl

Peso molecular

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
    • Clase Benzene and substituted derivatives
      • Subclass Benzyloxycarbonyls

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: 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
• Descripción: 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

Propiedades químicas y físicas

• Solubilidad: Chloroform (Slightly), Methanol (Slightly)
• Peso molecular: 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