1-Cyanocyclohexaneacetic acid

Base Information

• Chemical Name: 1-Cyanocyclohexaneacetic acid
• CAS No.: 133481-09-1
• Molecular Formula: C9H13NO2
• Molecular Weight: 167.208
• Hs Code.: 2926900005
• Mol file: 133481-09-1.mol

Synonyms:1-Cyanocyclohexaneaceticacid;

Chemical Property of 1-Cyanocyclohexaneacetic acid

Chemical Property:

• Appearance/Colour: White Solid
• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 98-100 °C
• Refractive Index: 1.498
• Boiling Point: 356.644 °C at 760 mmHg
• PKA: 4.72±0.10(Predicted)
• Flash Point: 169.492 °C
• PSA: 61.09000
• Density: 1.132 g/cm³
• LogP: 1.93518
• Storage Temp.: -20°C Freezer

Purity/Quality:

Gabapentin Related Compound B ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Uses: A Gabapentin analogue for treatment of neurological disorders Gabapentin Related Compound B (Gabapentin EP Impurity B; Gabapentin USP Related Compound B) is a Gabapentin analogue for treatment of neurological disorders.

Technology Process of 1-Cyanocyclohexaneacetic acid

There total 9 articles about 1-Cyanocyclohexaneacetic acid 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: 99.2%

(1-cyanocyclohexyl)acetonitrile (4172-99-0) → (1-cyanocyclohexyl)-acetic acid (133481-09-1)

Guidance literature:

With nitrilase from E_. coli BL₂₁(DE₃)/pET₂₈b(+)-F₁₆₈V; water; In aq. phosphate buffer; at 40 ℃; for 1h; pH=7; pH-value; Temperature; Time; regioselective reaction; Enzymatic reaction;

DOI:10.1016/j.catcom.2015.03.035

Reference yield: 82.0%

1-(1,3-dioxolan-2-ylmethyl)cyclohexanecarbonitrile (1001024-20-9) → (1-cyanocyclohexyl)-acetic acid (133481-09-1)

Guidance literature:

1-(1,3-dioxolan-2-ylmethyl)cyclohexanecarbonitrile; With ozone; In acetic acid butyl ester; at 25 ℃;

With dimethylsulfide; In acetic acid butyl ester; at 35 ℃; for 2h;

Reference yield:

(1-cyanocyclohexa-2,5-dienyl)acetic acid (223114-38-3) → (1-cyanocyclohexyl)-acetic acid (133481-09-1)

Guidance literature:

With ammonium hydroxide; palladium-carbon; In methanol;

upstream raw materials:

1-(1,3-dioxolan-2-ylmethyl)cyclohexanecarbonitrile

(1-cyanocyclohexyl)acetonitrile

(1-cyanocyclohexyl)-malonic acid

(1-Cyanocyclohexyl)acetic acid ethyl ester

Downstream raw materials:

H-Gpn-OH

gabapentin-lactam

Refernces

• 1、 Wu, Zhe-Ming,Zheng, Ren-Chao,Ding, Xu,Jin, Jian-Qiang,Zheng, Yu-Guo. "Enzymatic production of key intermediate of gabapentin by recombinant amidase from Pantoea sp. with high ratio of substrate to biocatalyst". . p. 607 - 613. Retrieved 2016.
• 2、 -. "A PROCESS FOR THE PREPARATION OF GABAPENTIN". Page/Page column 22. . Retrieved 2014/01/09.