Dechloroethylcyclophosphamide - ≥95% , CAS No.36761-83-8

CAS: 36761-83-8 Cat. No.: D1351007 분자식: C₅H₁₂ClN₂O₂P 분자량: 198.59 PubChem CID: 114861

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

사양 및 순도

≥95%

보관 조건

Room temperature

배송

Normal

순수함

≥95%

이름과 식별자

• 정식 스마일: C1CNP(=O)(OC1)NCCCl
• IUPAC Name: N-(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine
• InChIKey: DZKGMGPLDJOVCX-UHFFFAOYSA-N
• INCHI: 1S/C5H12ClN2O2P/c6-2-4-8-11(9)7-3-1-5-10-11/h1-5H2,(H2,7,8,9)
• 이성체 SMILES: C1CNP(=O)(OC1)NCCCl
• PubChem CID: 114861
• 분자량: 198.59

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 분류 Organic phosphoric acids and derivatives
      • Subclass Organic phosphoramides
        • Level5 Organic phosphoric acid diamides
          • Level6 Phosphoric monoester diamides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 분류: Organic phosphoric acids and derivatives
• Subclass: Organic phosphoramides
• Intermediate Tree Nodes: Organic phosphoric acid diamides
• Direct Parent: Phosphoric monoester diamides
• Alternative Parents: Oxazaphosphinanes Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Phosphoric monoester diamide - Oxazaphosphinane - Organoheterocyclic compound - Azacycle - Oxacycle - Alkyl chloride - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Alkyl halide - Aliphatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as phosphoric monoester diamides. These are organophosphorus compounds containing a monoamide derivative of a phosphoric acid diester functional group. They have the general structure R1OP(=O)(N(R2)R3)N(R4)R5, where R1 = organyl group and R2-R5 = H or organyl.
• External Descriptors: phosphorodiamide

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

• 분자량: 198.590 g/mol
• XLogP3: -0.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 198.032 Da
• Monoisotopic Mass: 198.032 Da
• Topological Polar Surface Area: 50.400 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 167.000
• 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