Carmustine impurity A - ≥97% , CAS No.2214-72-4

CAS: 2214-72-4 Cat. No.: C192125 Formula: C₅H₁₀Cl₂N₂O Molecular Weight: 185.05 EC Number: 811-761-0

GRADE & PURITY ≥97%

Synonyms

Q27264067 | LOMUSTINE IMPURITY A [EP IMPURITY] | MFCD00068573 | AM806154 | DTXSID40176672 | FT-0629409 | AI3-08682 | NSC36198 | NSC-36198 | AS-59501 | N,N'-Bis(2-chloroethyl)urea # | 1638499-33-8 | Urea, N,N'-bis(2-chloroethyl)-; Urea, 1,3-bis(2-chloroeth

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

Q27264067 | LOMUSTINE IMPURITY A [EP IMPURITY] | MFCD00068573 | AM806154 | DTXSID40176672 | FT-0629409 | AI3-08682 | NSC36198 | NSC-36198 | AS-59501 | N,N'-Bis(2-chloroethyl)urea # | 1638499-33-8 | Urea, N,N'-bis(2-chloroethyl)-; Urea, 1,3-bis(2-chloroeth

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

Pubchem Sid

528753773

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/528753773

Canonical Smiles

C(CCl)NC(=O)NCCCl

IUPAC Name

1,3-bis(2-chloroethyl)urea

InChIKey

VBWBRZHAGLZNST-UHFFFAOYSA-N

INCHI

1S/C5H10Cl2N2O/c6-1-3-8-5(10)9-4-2-7/h1-4H2,(H2,8,9,10)

Isomeric SMILES

C(CCl)NC(=O)NCCCl

Molecular Weight

185.05

Reaxy-Rn

1099482

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1099482&ln=

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: Ureas
• Alternative Parents: Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Urea - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Carbonyl group - Alkyl halide - Alkyl chloride - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as ureas. These are compounds containing two amine groups joined by a carbonyl (C=O) functional 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

Mechanisms of Action

Chemical and Physical Properties

• x_melt_point_char: 123-127℃
• Molecular Weight: 185.050 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 184.017 Da
• Monoisotopic Mass: 184.017 Da
• Topological Polar Surface Area: 41.100 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 89.600
• 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