N-Benzylguanidinium acetate

Base Information

• Chemical Name: N-Benzylguanidinium acetate
• CAS No.: 2211-57-6
• Molecular Formula: C8H11 N3
• Molecular Weight: 149.195
• Hs Code.: 2925290090
• European Community (EC) Number: 692-207-3
• Mol file: 2211-57-6.mol

Synonyms:N-Benzylguanidinium acetate;117053-38-0;N-benzylguanidine acetate;1-Benzylguanidinium acetate;acetic acid;2-benzylguanidine;N''-benzylguanidine;2-Benzylguanidine acetate;N-Benzyl-guanidine acetate;N''-Benzylguanidine acetate;MFCD09864972;MFCD19981491;AKOS015996659;AKOS015996784;CS-10193;N-(phenylmethyl)-Guanidine acetate (1:1);CS-0452407;N-Benzyl-guanidine compound with acetic acid;H10078;A908840

Chemical Property of N-Benzylguanidinium acetate

Chemical Property:

• Vapor Pressure: 0.00115mmHg at 25°C
• Boiling Point: 300°C at 760 mmHg
• Flash Point: 135.2°C
• PSA: 101.70000
• LogP: 1.95150
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 209.116426730
• Heavy Atom Count: 15
• Complexity: 163

Purity/Quality:

98%min ^*data from raw suppliers

N-Benzylguanidine hydrochloride ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)O.C1=CC=C(C=C1)CN=C(N)N

Technology Process of N-Benzylguanidinium acetate

There total 24 articles about N-Benzylguanidinium acetate 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: 99.0%

benzylamine (100-46-9) + 1H-benzotriazole-1-carboxamidine hydrochloride (19503-22-1) → N-benzylguanidine (2211-57-6)

Guidance literature:

With triethylamine; In acetonitrile; at 60 ℃; for 6h;

DOI:10.1016/j.tetlet.2004.10.114

Reference yield: 98.0%

benzylamine (100-46-9) + 4-benzyl-3,5-dimethyl-1H-pyrazole-1-carboximidamide hydrochloride → N-benzylguanidine (2211-57-6)

Guidance literature:

With triethylamine; In acetonitrile; at 60 ℃; for 24h;

DOI:10.1016/S0040-4039(01)02403-0 DOI:10.1055/s-2006-926284

Reference yield: 91.0%

C18H27N3O4 (145013-06-5) → N-benzylguanidine (2211-57-6)

Guidance literature:

With trifluoroacetic acid; In dichloromethane;

DOI:10.1016/S0040-4039(00)61092-4

upstream raw materials:

1,2,3,4-thiatriazole-5-amine

benzylamine

CYANAMID

benzylamine hydrobromide

Downstream raw materials:

N¹-Benzyl-N³-sulfamoyl-guanidin

N-Benzyl-N'-(3-nitro-quinolin-4-yl)-guanidine

1,2-diacetyl-3-benzylguanidine

2-benzylamino-6-methylpyrimidin-4(3H)-one

Refernces

• 1、 Ducassou, Lionel,Jonasson, Gabriella,Dhers, Laura,Pietrancosta, Nicolas,Ramassamy, Booma,Xu-Li, Yun,Loriot, Marie-Anne,Beaune, Philippe,Bertho, Gildas,Lombard, Murielle,Mansuy, Daniel,André, Fran?ois,Boucher, Jean-Luc. "Expression in yeast, new substrates, and construction of a first 3D model of human orphan cytochrome P450 2U1: Interpretation of substrate hydroxylation regioselectivity from docking studies". . p. 1426 - 1437. Retrieved 2015.
• 2、 Li, Zhenyu,Yu, Fang,Zhan, Peng,Shen, Yuemao,Liu, Xinyong,Cui, Lei,Wang, Shouxun. "Ligustrazine derivatives. Part 6: Design, synthesis and evaluation of novel ligustrazinyl acylguanidine derivatives as potential cardiovascular agents". . p. 928 - 933,6. Retrieved 2020/08/31.