GRADE & PURITY ≥95%

Synonyms

[N-(n-butyl)aminocarbonylmethyl]chloride | FT-0677632 | DTXSID20277217 | EN300-01972 | AM20100314 | N-n-butyl-2-chloroacetamide | A870704 | MFCD00776256 | NSC1194 | NSC-1194 | XBTFKFOPYRYZDH-UHFFFAOYSA-N | Z56853747 | PD138938 | SCHEMBL4184861 | DS-16358

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

[N-(n-butyl)aminocarbonylmethyl]chloride | FT-0677632 | DTXSID20277217 | EN300-01972 | AM20100314 | N-n-butyl-2-chloroacetamide | A870704 | MFCD00776256 | NSC1194 | NSC-1194 | XBTFKFOPYRYZDH-UHFFFAOYSA-N | Z56853747 | PD138938 | SCHEMBL4184861 | DS-16358

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504757884
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504757884
• Canonical Smiles: CCCCNC(=O)CCl
• IUPAC Name: N-butyl-2-chloroacetamide
• InChIKey: XBTFKFOPYRYZDH-UHFFFAOYSA-N
• INCHI: 1S/C6H12ClNO/c1-2-3-4-8-6(9)5-7/h2-5H2,1H3,(H,8,9)
• Isomeric SMILES: CCCCNC(=O)CCl
• Molecular Weight: 149.62
• Reaxy-Rn: 1749490
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1749490&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives
        • Level5 Carboxylic acid amides
          • Level6 Chloroacetamides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Carboxylic acid amides
• Direct Parent: Chloroacetamides
• Alternative Parents: Secondary carboxylic acid amides Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Chloroacetamide - Secondary carboxylic acid amide - 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 chloroacetamides. These are organic compounds with the general formula RNHC(=O)CH2Cl, where R= organyl 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

Associated Targets(Human)

F2 Tclin Thrombin (11687 Activities)

Discover Target: F2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

METAP1 Tchem Methionine aminopeptidase 1 (614 Activities)

Discover Target: METAP1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HeLa (62764 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 149.620 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 149.061 Da
• Monoisotopic Mass: 149.061 Da
• Topological Polar Surface Area: 29.100 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 85.100
• 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