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

CAS: 37979-67-2 Cat. No.: C347178 분자식: C₁₄H₂₁Cl₂N₂O₄P 분자량: 383.21

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

개요

Intermediate in the production of Cyclophosphamide metabolites.

Specifications

동의어

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

사양 및 순도

≥95%

보관 조건

Store at 2-8°C

배송

Wet ice

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순수함

≥95%

이름과 식별자

Pubchem Sid

508815967

정식 스마일

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)

이성체 SMILES

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

분자량

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
    • 분류 Benzene and substituted derivatives
      • Subclass Benzyloxycarbonyls

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• 용해성: Chloroform (Slightly), Methanol (Slightly)
• 분자량: 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