Acetamidine hydrochloride - ≥97% , CAS No.124-42-5

CAS: 124-42-5 Cat. No.: A107218 Molecular Weight: 94.54 Beilstein Registry Number: 3591762 EC Number: 204-700-9

GRADE & PURITY ≥97%

Synonyms

Acetamidine, monohydrochloride | SN 4455 | Acetamidine hydrochloride | 1-aminoethaniminium chloride | AI3-52213 | C2H7ClN2 | J-005076 | NSC7595 | NSC-7595 | WCQOBLXWLRDEQA-UHFFFAOYSA-N | Acetimidamide hydrochloride | alpha-Amino-alpha-iminoethane hydrochl

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

Acetamidine hydrochloride is an amidine salt and its conversion to 2,4,6-trimethyl-sym-triazine has been studied.
Acetamidine hydrochloride was used in the preparation of decarboxyectoine. It was also used in the synthesis of ethyl 4-(4-hydroxyphenyl)methylidene-2-methyl-5-oxo-1-imidazolacetate.

Specifications

Synonyms

Acetamidine, monohydrochloride | SN 4455 | Acetamidine hydrochloride | 1-aminoethaniminium chloride | AI3-52213 | C2H7ClN2 | J-005076 | NSC7595 | NSC-7595 | WCQOBLXWLRDEQA-UHFFFAOYSA-N | Acetimidamide hydrochloride | alpha-Amino-alpha-iminoethane hydrochl

Specifications & Purity

≥97%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(=N)N.Cl
• IUPAC Name: ethanimidamide;hydrochloride
• InChIKey: WCQOBLXWLRDEQA-UHFFFAOYSA-N
• INCHI: 1S/C2H6N2.ClH/c1-2(3)4;/h1H3,(H3,3,4);1H
• Isomeric SMILES: CC(=N)N.Cl
• WGK Germany: 3
• Molecular Weight: 94.54
• Beilstein: 3591762
• Reaxy-Rn: 3591762
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3591762&ln=

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 Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Carboximidamide - Carboxylic acid amidine - Organopnictogen compound - Hydrocarbon derivative - Hydrochloride - 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

Chemical and Physical Properties

• Solubility: Soluble in water.
• Sensitivity: Moisture sensitive.
• Melt Point(°C): 165-170°C
• Molecular Weight: 94.540 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 94.0298 Da
• Monoisotopic Mass: 94.0298 Da
• Topological Polar Surface Area: 49.900 Ų
• Heavy Atom Count: 5
• Formal Charge: 0
• Complexity: 31.000
• 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: 2

XLogP3

References

1. Xinxin Wang, Hao Huang, Shuxian Du, Peng Cui, Zhineng Lan, Yingying Yang, Luyao Yan, Jun Ji, Benyu Liu, Shujie Qu, Qiang Zhang, Xiaopeng Yue, Xing Zhao, Meicheng Li.  (2022)  Facile Synthesized Acetamidine Thiocyanate with Synergistic Passivation and Crystallization for Efficient Perovskite Solar Cells.  Solar RRL,  6  (12): (2200717).  [PMID:] [10.1002/solr.202200717]

2. Teng Li, Huijun Zhang, Cong Yu, Pang Wang, Hui Wang, Xiaoshuai Zhang, Yuandong Sun, Dan Liu, Tao Wang.  (2021)  Conjugated amidine ligands enhance the performance of perovskite nanocrystal blue light-emitting diodes prepared in air with green solvents.  Journal of Materials Chemistry C,  9  (43): (15488-15495).  [PMID:] [10.1039/D1TC03435A]

3. Guanhaojie Zheng, Liang Li, Ligang Wang, Xingyu Gao, Huanping Zhou.  (2017)  The investigation of an amidine-based additive in the perovskite films and solar cells*.  Journal of Semiconductors,  38  (1): (014001).  [PMID:] [10.1088/1674-4926/38/1/014001]