Chloroacetamidine hydrochloride - ≥95% , CAS No.10300-69-3

CAS: 10300-69-3 Cat. No.: C165534 Molecular Weight: 128.99 EC Number: 233-675-7

GRADE & PURITY ≥95%

Synonyms

F11896 | AI3-51325 | Z204878288 | 2-chloroethanimidamide;hydrochloride | J-509021 | FT-0623620 | monochloroacetamidine hydrochloride | EN300-25469 | NSC62189 | NSC-62189 | Chloroacetamidine hydrochloride | 2-chloroethanimidamide hydrochloride | DTXSID5014

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

F11896 | AI3-51325 | Z204878288 | 2-chloroethanimidamide;hydrochloride | J-509021 | FT-0623620 | monochloroacetamidine hydrochloride | EN300-25469 | NSC62189 | NSC-62189 | Chloroacetamidine hydrochloride | 2-chloroethanimidamide hydrochloride | DTXSID5014

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C(C(=N)N)Cl.Cl
• IUPAC Name: 2-chloroethanimidamide;hydrochloride
• InChIKey: GUPOZVHRTJYZCX-UHFFFAOYSA-N
• INCHI: 1S/C2H5ClN2.ClH/c3-1-2(4)5;/h1H2,(H3,4,5);1H
• Isomeric SMILES: C(C(=N)N)Cl.Cl
• WGK Germany: 3
• Alternate CAS: 20846-52-0
• Molecular Weight: 128.99

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Amidines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Amidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Carboxamidines
• Alternative Parents: Carboximidamides Organopnictogen compounds Organochlorides Organic chloride salts Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Carboximidamide - Carboxylic acid amidine - Organopnictogen compound - Hydrocarbon derivative - Organic chloride salt - Organic salt - Organochloride - Organohalogen compound - Alkyl halide - Alkyl chloride - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as carboxamidines. These are carboxylic acid derivatives containing the amidine 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)

PADI4 Tchem Protein-arginine deiminase type-4 (309 Activities)

Discover Target: PADI4

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

PADI1 Tchem Protein-arginine deiminase type-1 (130 Activities)

Discover Target: PADI1

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Insoluble in water.
• Sensitivity: Moisture sensitive
• Melt Point(°C): 98-103°C
• Molecular Weight: 128.990 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 127.991 Da
• Monoisotopic Mass: 127.991 Da
• Topological Polar Surface Area: 49.900 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 42.900
• 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: 2

XLogP3

References

1. Shizong Wang, Jianlong Wang.  (2021)  Degradation of chloroaniline in chemical wastewater by ionizing radiation technology: Degradation mechanism and toxicity evaluation.  CHEMOSPHERE,      [PMID:34597643] [10.1016/j.chemosphere.2021.132365]