Unii-Q2L6gjl8MX

Base Information

• Chemical Name: Unii-Q2L6gjl8MX
• CAS No.: 99189-60-3
• Molecular Formula: C10H17NO3
• Molecular Weight: 199.25
• Hs Code.: 29242990
• Mol file: 99189-60-3.mol

Synonyms:UNII-Q2L6GJL8MX;Q2L6GJL8MX;EC 619-402-8

Chemical Property of Unii-Q2L6gjl8MX

Chemical Property:

• Appearance/Colour: White powder
• Vapor Pressure: 4.14E-09mmHg at 25°C
• Melting Point: 143-146 °C
• Boiling Point: 443.6 °C at760mmHg
• PKA: 4.72±0.10(Predicted)
• Flash Point: 222.1 °C
• PSA: 80.39000
• Density: 1.135 g/cm³
• LogP: 1.98730
• Storage Temp.: -20°C
• Solubility.: DMSO (Slightly), Methanol (Slightly)
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 198.11301837
• Heavy Atom Count: 14
• Complexity: 226

Purity/Quality:

99% ^*data from raw suppliers

CALM3 ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T
• Hazard Codes: T
• Statements: 61
• Safety Statements: 22-24/25-45-53

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCC(CC1)(CC(=O)N)CC(=O)[O-]
• Uses: 1,1-Cyclohexanediacetic acid monoamide is an impurity of Gabapentin (G117250), an amino acid structurally related to γ-Aminobutyric Acid (GABA), designed to cross the blood brain barrier.?Gabapentin is used as an anticonvulsant.

Technology Process of Unii-Q2L6gjl8MX

There total 4 articles about Unii-Q2L6gjl8MX 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: 95.5%

3-azaspiro[5.5]undecane-2,4-dione (1130-32-1) → [1-(2-amino-2-oxoethyl)cyclohexyl]acetic acid (99189-60-3)

Guidance literature:

With sodium hydroxide; In water; at 20 - 30 ℃; for 2h;

Reference yield: 80.8%

spiro[cyclohexane-1,9’-(3,7-diazabicycle-[3.3.1]nonane)]-2’,4’,6’,8’-tetraone (90961-78-7) → [1-(2-amino-2-oxoethyl)cyclohexyl]acetic acid (99189-60-3)

Guidance literature:

With water; sodium hydroxide; at 100 - 105 ℃; for 18h;

Reference yield:

1,1-cyclohexanediacetic acid anhydride (1010-26-0) → [1-(2-amino-2-oxoethyl)cyclohexyl]acetic acid (99189-60-3)

Guidance literature:

1,1-cyclohexanediacetic acid anhydride; With ammonia; In water; acetic acid; toluene; at 10 - 30 ℃; for 1.33333h; pH=> 8;

With hydrogenchloride; In water; at 40 - 45 ℃; for 0.333333h; pH=3.8 - 4.2;

upstream raw materials:

3-azaspiro[5.5]undecane-2,4-dione

1,1-cyclohexanediacetic acid anhydride

1,1-cyclohexanediacetic acid

spiro[cyclohexane-1,9’-(3,7-diazabicycle-[3.3.1]nonane)]-2’,4’,6’,8’-tetraone

Downstream raw materials:

piperidine-2,6-dione

2-(1-((1-(naphthalen-2-yl)ethylideneamino)methyl)cyclohexyl)acetic acid

2-(1-((1-(pyridin-3-yl)ethylideneamino)methyl)cyclohexyl)acetic acid

C₁₈H₂₂N₂O₂

Refernces

• 1、 -. "Preparation method of gabapentin intermediate". Paragraph 0076; 0082-0085; 0086-0091-0093; 0094; 0099-0101. . Retrieved 2021/04/03.
• 2、 -. "Process for the preparation of gabapentin". Paragraph 6; 7. . Retrieved 2019/09/17.