Guanidinium hydrogen carbonate

Base Information

• Chemical Name: Guanidinium hydrogen carbonate
• CAS No.: 593-85-1
• Molecular Formula: C3H12N6O3
• Molecular Weight: 90.0833
• Hs Code.: 2925.20
• Mol file: 593-85-1.mol

Synonyms:guanidinium hydrogen carbonate;guanidinium hydrogen car-bonate;carbonic acid - guanidine (1:1)

Chemical Property of Guanidinium hydrogen carbonate

Chemical Property:

• Appearance/Colour: white to almost white crystalline powder
• Vapor Pressure: 6.17E-18mmHg at 25°C
• Melting Point: >300 °C(lit.)
• Boiling Point: 132.9 °C at 760 mmHg
• PKA: 12.5[at 20 ℃]
• Flash Point: 34.2 °C
• PSA: 209.31000
• Density: 1.25
• LogP: 0.90020
• Storage Temp.: Store below +30°C.
• Solubility.: 450g/l
• Water Solubility.: 450 g/L (20 ºC)
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 121.04874109
• Heavy Atom Count: 8
• Complexity: 43.5

Purity/Quality:

98%, ^*data from raw suppliers

Guanidine carbonate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22-36/37/38-20/21/22
• Safety Statements: 26-36-22

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C(=[NH2+])(N)N.C(=O)(O)[O-]
• Description: Guanidine, carbonate is an alkaline, organic salt composed of guanidine and carbonate ions. It's chemical structure consists of the guanidine cation (NH2-C(=NH)-NH2) and the carbonate anion (CO3^2-).
• Uses and Mechanism of Action: Guanidine, carbonate finds applications in the synthesis of crystals for UV filters, photocatalysts, and carbon fiber production. It is also utilized in industries for manufacturing plastics, resins, rubber chemicals, photo chemicals, fungicides, and disinfectants. Guanidine Carbonate acts as a strong base and can react with both organic and inorganic compounds. Its incorporation enhances physical properties due to the presence of functional groups like imine and aminoacetal. In crystal growth, it affects the morphology and properties of the resulting crystals. In carbon fiber production, it accelerates the thermal-oxidative stabilization process of polyacrylonitrile (PAN) precursors, leading to the formation of a thermally stable structure.
• Production Methods: Guanidine, carbonate is typically synthesized through chemical reactions involving guanidine and carbonate compounds.
• References: [1] The impact of guanidine carbonate incorporation on the molecular structure of polyacrylonitrile precursor fiber stabilized by a multistep heat treatment strategy; DOI 10.1002/pen.25908; [2] Guanidine carbonate assisted supramolecular self-assembly for synthesizing porous g-C3N4 for enhanced photocatalytic hydrogen evolution; DOI 10.1016/j.ijhydene.2021.03.126; [3] Study on structural, morphological, optical and thermal properties of guanidine carbonate doped nickel sulfate hexahydrate crystal; DOI 10.1016/j.saa.2014.06.096

Technology Process of Guanidinium hydrogen carbonate

There total 18 articles about Guanidinium hydrogen carbonate which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

nitrocarbamoyl-guanidine (28787-21-5) + N-butylamine (109-73-9,85404-21-3) → N,N'-di-n-butylurea (1792-17-2) + N-butyl-N'-guanyl-urea (44987-80-6) + diguanidine carbonate (593-85-1,90332-86-8,3425-08-9)

Guidance literature:

DOI:10.1002/hlca.19520350533

Reference yield:

guanidine nitrate (113-00-8) → diguanidine carbonate (593-85-1,90332-86-8,3425-08-9) + urea (57-13-6)

Guidance literature:

In not given; byproducts: (NH4)2CO3, ammonium cyanate, guanidinium cyanate; heating with reflux; 3 h; 0.125 N soln. of guanidine; Kinetics;

DOI:10.1039/JR9262901213

Reference yield:

N-Cyanoguanidine (127099-85-8,780722-26-1,461-58-5) → diguanidine carbonate (593-85-1,90332-86-8,3425-08-9)

Guidance literature:

With ammonia; water;

upstream raw materials:

guanidine nitrate

nitrocarbamoyl-guanidine

N-butylamine

N-Cyanoguanidine

Downstream raw materials:

5-hydroxybarbituric acid

Creatinine

Creatinine

3,5-diamino-1-phenyl-1,2,4-triazole

Refernces

Synthesis of 2-Aminoquinazolines from ortho-Fluorobenzaldehydes

10.1002/jhet.5570340205

The research aimed to explore the reaction of guanidine carbonate with various ortho-fluorobenzaldehydes as a potential route for preparing 2-aminoquinazolines. The study successfully synthesized eleven new 2-aminoquinazolines in low to moderate yields, with the best results obtained when ortho-fluorobenzaldehydes had an electron-withdrawing substituent at the other ortho position. The researchers encountered complex mixtures with certain substrates, such as 2-fluorobenzaldehyde, 2,5-difluorobenzaldehyde, and 2-fluoro-5-methoxybenzaldehyde, which were not resolved. Key chemicals used in the process included guanidine carbonate, N,N-dimethylacetamide as the solvent, and various ortho-fluorobenzaldehydes with different substituents. The conclusions highlighted the effectiveness of the method in synthesizing 2-aminoquinazolines, especially when electron-withdrawing groups were present, and the limitations when dealing with certain substrates that led to unresolved complex mixtures.

A novel and efficient one-pot synthesis of 2-aminopyrimidinones and their self-assembly

10.1002/hlca.200900319

The research aims to develop efficient one-pot synthesis methods for 2-aminopyrimidinones and their piperidinium salts, which are significant due to their biological activities and potential applications in nanotechnology and crystal engineering. The study introduces a three-component reaction involving benzaldehyde derivatives, methyl cyanoacetate, and guanidinium carbonate to produce 2-amino-4-aryl-1,6-dihydro-6-oxopyrimidine-5-carbonitriles. Additionally, a four-component reaction with benzaldehyde derivatives, methyl cyanoacetate, guanidinium hydrochloride, and piperidine yields piperidinium salts of pyrimidinones. The synthesized compounds were characterized using NMR spectroscopy, mass spectrometry, and X-ray crystallography, confirming their structures and self-assembly through H-bonding. The research concludes that these one-pot methods offer high bond-forming efficiency, atom economy, and the use of simple, readily available starting materials, making them advantageous for the synthesis of these compounds.