Carbamoyl-guanidine Amidino Urea Salt, Hydrochloride salt - ≥98% , CAS No.926-72-7

CAS: 926-72-7 Cat. No.: C358805 Molecular Weight: 138.56

GRADE & PURITY ≥98%

Synonyms

Amidinouronium chloride | IFVXVYPDZQJILI-UHFFFAOYSA-N | UREA, N-(AMINOIMINOMETHYL)-, HYDROCHLORIDE (1:1) | Urea, (aminoiminomethyl)-, monohydrochloride | Aminoiminomethyl Urea HCl | Guanylurea hydrochloride | UREA, AMIDINO-, HYDROCHLORIDE | FT-0664242 | E

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

Carbamoyl-guanidine Amidino Urea Salt, Hydrochloride salt is a compound useful in organic synthesis.

Specifications

Synonyms

Amidinouronium chloride | IFVXVYPDZQJILI-UHFFFAOYSA-N | UREA, N-(AMINOIMINOMETHYL)-, HYDROCHLORIDE (1:1) | Urea, (aminoiminomethyl)-, monohydrochloride | Aminoiminomethyl Urea HCl | Guanylurea hydrochloride | UREA, AMIDINO-, HYDROCHLORIDE | FT-0664242 | E

Specifications & Purity

≥98%

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

≥98%

Names and Identifiers

• Pubchem Sid: 504767585
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504767585
• Canonical Smiles: C(=NC(=O)N)(N)N.Cl
• IUPAC Name: diaminomethylideneurea;hydrochloride
• InChIKey: IFVXVYPDZQJILI-UHFFFAOYSA-N
• INCHI: 1S/C2H6N4O.ClH/c3-1(4)6-2(5)7;/h(H6,3,4,5,6,7);1H
• Isomeric SMILES: C(=NC(=O)N)(N)N.Cl
• Alternate CAS: 141-83-3(free base)
• Molecular Weight: 138.56
• Reaxy-Rn: 4816412
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4816412&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: Guanidines Propargyl-type 1,3-dipolar organic compounds Carboximidamides Organic zwitterions Organic oxides Organic chloride salts Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Guanidine - Urea - Carboximidamide - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Carbonyl group - Organic salt - Organic chloride salt - Hydrocarbon derivative - Organic zwitterion - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - 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

Chemical and Physical Properties

• Solubility: DMSO (Slightly), Water (Slightly)
• Melt Point(°C): 173-175°C (lit.)
• Molecular Weight: 138.560 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 138.031 Da
• Monoisotopic Mass: 138.031 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 102.000
• 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. Maoxia Xu, Rui Liu, Haoran Ye, Haorong Ren, Jinyu Li, Chen Deng, Zetan Zhang, Chengbin Yang, Kexin Hu, Xiaoran Sun, Hua Yu.  (2024)  Molecular engineering with CuanCl for effective optimization of a defective interface for wide-bandgap perovskite solar cells.  Journal of Materials Chemistry A,      [PMID:] [10.1039/D3TA07690C]