Elmustine - ≥95% , CAS No.60784-46-5

CAS: 60784-46-5 Cat. No.: E1053517 分子式: C₅H₁₀ClN₃O₃ 分子量: 195.6 PubChem CID: 68804

グレード＆純度 ≥95%

Storage

Room temperature

仕様

仕様と純度

≥95%

保管条件

Room temperature

純度

≥95%

名前と識別子

カノニカル・スマイル

C(CO)NC(=O)N(CCCl)N=O

IUPAC Name

1-(2-chloroethyl)-3-(2-hydroxyethyl)-1-nitrosourea

InChIKey

YJZJEQBSODVMTH-UHFFFAOYSA-N

INCHI

1S/C5H10ClN3O3/c6-1-3-9(8-12)5(11)7-2-4-10/h10H,1-4H2,(H,7,11)

異性体SMILES

C(CO)NC(=O)N(CCCl)N=O

PubChem CID

68804

分子量

195.6

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 分類 Organic carbonic acids and derivatives
      • Subclass Ureas

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 分類: Organic carbonic acids and derivatives
• Subclass: Ureas
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrosoureas
• Alternative Parents: Semicarbazides Nitrosamides Alkanolamines Primary alcohols Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Nitrosourea - Semicarbazide - Nitrosamide - Organic n-nitroso compound - Organic nitroso compound - Alkanolamine - Alcohol - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxygen compound - Carbonyl group - Alkyl halide - Alkyl chloride - Organic nitrogen compound - Aliphatic acyclic compound
• 説明: This compound belongs to the class of organic compounds known as nitrosoureas. These are compounds containing a nitro group and an urea group N-N linked together, with the general structure R1N(R2)C(=O)N(R3)N=O.
• 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

化学的性質と物理的性質

• 分子量: 195.600 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 195.041 Da
• Monoisotopic Mass: 195.041 Da
• Topological Polar Surface Area: 82.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 155.000
• 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