Elmustine - ≥95% , CAS No.60784-46-5

CAS: 60784-46-5 Cat. No.: E1053517 Formula: C₅H₁₀ClN₃O₃ Molecular Weight: 195.6 PubChem CID: 68804

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

Canonical Smiles

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)

Isomeric SMILES

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

PubChem CID

68804

Molecular Weight

195.6

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: 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
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 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