3-(1H-3,1-benzimidazol-3-ium-2-yl)propanoate

Base Information

• Chemical Name: 3-(1H-3,1-benzimidazol-3-ium-2-yl)propanoate
• CAS No.: 23249-97-0
• Molecular Formula: C10H10N2O2
• Molecular Weight: 196.674
• Hs Code.: 29332990
• Mol file: 23249-97-0.mol

Synonyms:STL051172;AKOS005704227;3-(1H-3,1-benzimidazol-3-ium-2-yl)propanoate

Chemical Property of 3-(1H-3,1-benzimidazol-3-ium-2-yl)propanoate

Chemical Property:

• Appearance/Colour: white to tan powder, crystals or crystalline. powder and/or chunks
• Vapor Pressure: 9.84E-11mmHg at 25°C
• Melting Point: 229-231 °C (dec.)(lit.)
• Boiling Point: 497.9 °C at 760 mmHg
• PKA: 3.98±0.10(Predicted)
• Flash Point: 254.9 °C
• PSA: 65.98000
• Density: 1.367 g/cm³
• LogP: 1.58010
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 190.074227566
• Heavy Atom Count: 14
• Complexity: 201

Purity/Quality:

98%,99%, ^*data from raw suppliers

3-(1H-Benzimidazol-2-yl)propanoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn,Xi
• Hazard Codes: Xn,Xi
• Statements: 20/21/22-36/37/38
• Safety Statements: 26-37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)NC(=[NH+]2)CCC(=O)[O-]
• Uses: 2-Benzimidazolepropionic acid is suitable reagent for use in the method of generation of monoclonal antibodies against very small drug hapten, 5-benzimidazolecarboxylic acid by in vivo immunisation method and an in vitro immunisation procedure. It may be used in the synthesis of cytidine derivatives.

Technology Process of 3-(1H-3,1-benzimidazol-3-ium-2-yl)propanoate

There total 17 articles about 3-(1H-3,1-benzimidazol-3-ium-2-yl)propanoate 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: 95.7%

→ 4-(2'-benzimidazolyl)propionic acid (23249-97-0)

Guidance literature:

With water; sodium hydroxide; In methanol; at 20 - 55 ℃; for 1.5h;

Reference yield: 81.0%

methanol (67-56-1) + C8H13ClO5*2H3N → 5-chloro-1,1,1-trimethoxypentane (23249-97-0,143556-37-0)

Guidance literature:

Inert atmosphere; Electrolysis;

DOI:10.1021/ol301472a

Reference yield: 78.0%

C6H11NO4 (1156151-44-8) + 1,2-diamino-benzene (95-54-5) → 4-(2'-benzimidazolyl)propionic acid (23249-97-0)

Guidance literature:

With boron trifluoride diethyl etherate; In 1,4-dioxane; at 100 ℃; for 1h; Inert atmosphere;

DOI:10.1016/j.tetlet.2013.03.075

upstream raw materials:

succinic acid anhydride

ethanol

1,2-diamino-benzene

benzene

Downstream raw materials:

3-(1H-benzimidazol-2-yl)-propionic acid ethyl ester

3-(1-methyl-1H-benzoimidazol-2-yl)-propionic acid

2-({1-[3-(1-methyl-1H-benzimidazol-2-yl)propanoyl]-L-prolyl}amino)phenyl trifluoromethanesulfonate

Refernces

• 1、 Ma, Tianyi,Huang, Min,Li, Aihua,Zhao, Feng,Li, Deyi,Liu, Dan,Zhao, Linxiang. "Design, synthesis and biological evaluation of benzimidazole derivatives as novel human Pin1 inhibitors". . p. 1859 - 1863. Retrieved 2019.
• 2、 -. "Composition based on benzimidazole carboxylic acid compound and application thereof". Paragraph 0058; 0064-0065; 0081-0083. . Retrieved 2020/10/14.