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181289-15-6

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181289-15-6 Usage

Physical Form

Powder

Uses

Different sources of media describe the Uses of 181289-15-6 differently. You can refer to the following data:
1. 3-?(2-?Amino-?2-?oxoethyl)?-?5-?methylhexanoic Acid is a Pregabalin, a GABA analogue used as an anticonvulsant, intermediate.
2. 3-?(2-?Amino-?2-?oxoethyl)?-?5-?methylhexanoic Acid is a Pregabalin (P704800), a GABA analogue used as an anticonvulsant, intermediate.

Check Digit Verification of cas no

The CAS Registry Mumber 181289-15-6 includes 9 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 6 digits, 1,8,1,2,8 and 9 respectively; the second part has 2 digits, 1 and 5 respectively.
Calculate Digit Verification of CAS Registry Number 181289-15:
(8*1)+(7*8)+(6*1)+(5*2)+(4*8)+(3*9)+(2*1)+(1*5)=146
146 % 10 = 6
So 181289-15-6 is a valid CAS Registry Number.
InChI:InChI=1/C9H17NO3/c1-6(2)3-7(4-8(10)11)5-9(12)13/h6-7H,3-5H2,1-2H3,(H2,10,11)(H,12,13)

181289-15-6SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 14, 2017

Revision Date: Aug 14, 2017

1.Identification

1.1 GHS Product identifier

Product name 3-(2-amino-2-oxoethyl)-5-methylhexanoic acid

1.2 Other means of identification

Product number -
Other names 3-carbamoylmethyl-5-methyl-hexanoic acid

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only.
Uses advised against no data available

1.4 Supplier's details

1.5 Emergency phone number

Emergency phone number -
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

More Details:181289-15-6 SDS

181289-15-6Synthetic route

3-isobutylglutaric anhydride
185815-59-2

3-isobutylglutaric anhydride

(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid
181289-15-6

(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid

Conditions
ConditionsYield
With ammonia In water at -10 - 40℃; for 1.5h;100%
With ammonium hydroxide at 10℃; for 2h; Temperature;95%
Stage #1: 3-isobutylglutaric anhydride With ammonia In tert-butyl methyl ether; water at 0 - 20℃;
Stage #2: With hydrogenchloride In tert-butyl methyl ether; water pH=2;
80.4%
5-methyl-3-carboxymethylhexanoic acid
75143-89-4

5-methyl-3-carboxymethylhexanoic acid

(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid
181289-15-6

(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid

Conditions
ConditionsYield
With urea In 5,5-dimethyl-1,3-cyclohexadiene at 130℃; for 3h; Temperature; Solvent;93.5%
With pyridine; di-tert-butyl dicarbonate; ammonium bicarbonate In acetonitrile at 5 - 20℃; for 0.5h; Solvent;72.4%
With hydrogenchloride; ammonium hydroxide; acetic anhydride In tert-butyl methyl ether; water; ethyl acetate
3-isobutylglutarimide

3-isobutylglutarimide

(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid
181289-15-6

(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid

Conditions
ConditionsYield
With potassium carbonate In 5,5-dimethyl-1,3-cyclohexadiene; water at 30℃; for 1h; Reagent/catalyst; Temperature;86.6%
Stage #1: 3-isobutylglutarimide With water; sodium hydroxide at 60℃; for 1h;
Stage #2: With hydrogenchloride; water
31 g
With sodium hydroxide at 50 - 90℃;
C10H15NO4

C10H15NO4

(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid
181289-15-6

(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid

Conditions
ConditionsYield
With water; sodium hydroxide at 65℃; for 0.583333h; Temperature;79%
methyl 3-(2-amino-2-oxoethyl)-5-methylhexanoate

methyl 3-(2-amino-2-oxoethyl)-5-methylhexanoate

(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid
181289-15-6

(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid

Conditions
ConditionsYield
With water; lithium hydroxide In tetrahydrofuran; methanol at 20℃; for 3h;76%
(1'SR,3 SR)-1-(1'-napthyl)ethyl-3-(carboxylomethyl)-5-methylhexanoate
1385049-46-6

(1'SR,3 SR)-1-(1'-napthyl)ethyl-3-(carboxylomethyl)-5-methylhexanoate

(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid
181289-15-6

(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid

Conditions
ConditionsYield
Stage #1: (1'SR,3 SR)-1-(1'-napthyl)ethyl-3-(carboxylomethyl)-5-methylhexanoate With chloroformic acid ethyl ester; triethylamine In acetone at -20℃; Inert atmosphere;
Stage #2: With ammonia In water; acetone at -20℃; for 2h;
Stage #3: With sodium hydroxide In water at 0℃;
58%
tert-butyl methyl ether
1634-04-4

tert-butyl methyl ether

(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid
181289-15-6

(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid

Conditions
ConditionsYield
With ammonium hydroxide In water
(S)‑3‑carbamoylmethyl‑5‑methylhexanoic acid
181289-34-9

(S)‑3‑carbamoylmethyl‑5‑methylhexanoic acid

(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid
181289-15-6

(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid

Conditions
ConditionsYield
Stage #1: (S)‑3‑carbamoylmethyl‑5‑methylhexanoic acid With toluene-4-sulfonic acid In toluene Reflux;
Stage #2: With sodium hydroxide In water; toluene at 25 - 65℃;
Stage #3: With hydrogenchloride In water at 10 - 15℃; for 1.5h; Product distribution / selectivity;
isovaleraldehyde
590-86-3

isovaleraldehyde

(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid
181289-15-6

(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1.1: di-n-propylamine; ethyl 2-cyanoacetate / cyclohexane / 2 h / 25 - 30 °C / Reflux
1.2: 5.17 h / 25 - 50 °C
1.3: 48 h / Reflux
2.1: urea / 12 h / 130 - 135 °C
2.2: 60 - 90 °C
View Scheme
Multi-step reaction with 5 steps
1.1: piperidine; pyridine; acetic acid / hexane / 48 h / Reflux; Inert atmosphere
2.1: di-n-propylamine / 16 h / 15 - 55 °C
3.1: hydrogen bromide / water / 72 h / 100 °C
4.1: acetyl chloride / 3.08 h / 20 - 55 °C / Inert atmosphere
5.1: ammonia / water; tert-butyl methyl ether / 0 - 20 °C
5.2: pH 2
View Scheme
Multi-step reaction with 6 steps
1.1: piperidine; pyridine; acetic acid / hexane / 48 h / Reflux; Inert atmosphere
2.1: di-n-propylamine / 16 h / 15 - 55 °C
3.1: hydrogen bromide / water / 72 h / 100 °C
4.1: acetyl chloride / 3.08 h / 20 - 55 °C / Inert atmosphere
5.1: 1,4-diaza-bicyclo[2.2.2]octane / tert-butyl methyl ether / 2 h / -78 °C / Inert atmosphere
6.1: chloroformic acid ethyl ester; triethylamine / acetone / -20 °C / Inert atmosphere
6.2: 2 h / -20 °C
6.3: 0 °C
View Scheme
Multi-step reaction with 4 steps
1: tetramethyl ammoniumhydroxide; trimethyldodecylammonium chloride / ethanol / 6 h / 25 °C
2: water; hydrogenchloride / 30 h / 140 °C / pH 1 - 2
3: acetic anhydride / 2 h / 120 °C
4: ammonium hydroxide / 2 h / 10 °C
View Scheme
Multi-step reaction with 4 steps
1.1: piperidine / hexane / 100 °C / Dean-Stark
2.1: piperidine / 2 h / 55 °C
2.2: 72 h / 100 - 120 °C
3.1: 5 h / 160 °C
4.1: sodium hydroxide; water / 0.58 h / 65 °C
View Scheme
diethyl 2-(3-methylbutylidene)malonate
51615-30-6

diethyl 2-(3-methylbutylidene)malonate

(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid
181289-15-6

(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1.1: di-n-propylamine / 16 h / 15 - 55 °C
2.1: hydrogen bromide / water / 72 h / 100 °C
3.1: acetyl chloride / 3.08 h / 20 - 55 °C / Inert atmosphere
4.1: ammonia / water; tert-butyl methyl ether / 0 - 20 °C
4.2: pH 2
View Scheme
Multi-step reaction with 5 steps
1.1: di-n-propylamine / 16 h / 15 - 55 °C
2.1: hydrogen bromide / water / 72 h / 100 °C
3.1: acetyl chloride / 3.08 h / 20 - 55 °C / Inert atmosphere
4.1: 1,4-diaza-bicyclo[2.2.2]octane / tert-butyl methyl ether / 2 h / -78 °C / Inert atmosphere
5.1: chloroformic acid ethyl ester; triethylamine / acetone / -20 °C / Inert atmosphere
5.2: 2 h / -20 °C
5.3: 0 °C
View Scheme
2-isobutyl-propane-1,1,3,3-tetracarboxylic acid tetraethyl ester
102710-09-8

2-isobutyl-propane-1,1,3,3-tetracarboxylic acid tetraethyl ester

(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid
181289-15-6

(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1.1: hydrogen bromide / water / 72 h / 100 °C
2.1: acetyl chloride / 3.08 h / 20 - 55 °C / Inert atmosphere
3.1: ammonia / water; tert-butyl methyl ether / 0 - 20 °C
3.2: pH 2
View Scheme
Multi-step reaction with 4 steps
1.1: hydrogen bromide / water / 72 h / 100 °C
2.1: acetyl chloride / 3.08 h / 20 - 55 °C / Inert atmosphere
3.1: 1,4-diaza-bicyclo[2.2.2]octane / tert-butyl methyl ether / 2 h / -78 °C / Inert atmosphere
4.1: chloroformic acid ethyl ester; triethylamine / acetone / -20 °C / Inert atmosphere
4.2: 2 h / -20 °C
4.3: 0 °C
View Scheme
2,4-dicyano-3-isobutylglutaramide

2,4-dicyano-3-isobutylglutaramide

(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid
181289-15-6

(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: water; hydrogenchloride / 30 h / 140 °C / pH 1 - 2
2: acetic anhydride / 2 h / 120 °C
3: ammonium hydroxide / 2 h / 10 °C
View Scheme
2‑cyano‑5‑methylhex‑2‑enoic acid methyl ester
868-52-0

2‑cyano‑5‑methylhex‑2‑enoic acid methyl ester

(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid
181289-15-6

(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1.1: piperidine / 2 h / 55 °C
1.2: 72 h / 100 - 120 °C
2.1: 5 h / 160 °C
3.1: sodium hydroxide; water / 0.58 h / 65 °C
View Scheme
(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid
181289-15-6

(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid

(3R)‐3‐(carbamoylmethyl)‐5‐methylhexanoic acid
181289-33-8

(3R)‐3‐(carbamoylmethyl)‐5‐methylhexanoic acid

Conditions
ConditionsYield
With D-phenylglycine butyl ester In isopropyl alcohol Heating;90.39%
With (R)-1-phenyl-ethyl-amine In methanol; chloroform at 25 - 40℃; for 3.16h; Solvent; Temperature;41%
Stage #1: (±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid With (R)-1-phenyl-ethyl-amine In ethanol; chloroform for 0.75h; Reflux;
Stage #2: With hydrogenchloride In ethanol; chloroform; water for 0.75h; Cooling;
40%
(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid
181289-15-6

(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid

(R,S)-3-iso-butyl-4-aminobutyric acid
128013-69-4, 130912-52-6, 148553-50-8, 148553-51-9

(R,S)-3-iso-butyl-4-aminobutyric acid

Conditions
ConditionsYield
With bromine; sodium hydroxide In water at 0 - 85℃; for 3h; Temperature; Large scale;89%
With bromine; sodium hydroxide In water at 5 - 60℃; for 2h;81%
Stage #1: (±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid With sodium hydroxide; water; bromine at 5 - 60℃; for 0.5h; Hofmann Rearrangement;
Stage #2: With sulfuric acid In 2-methyl-propan-1-ol; water
Stage #3: With tributyl-amine In 2-methyl-propan-1-ol at 2 - 10℃; for 1.5 - 2h; Product distribution / selectivity;
80.4%
(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid
181289-15-6

(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid

(R)-1-phenyl-ethyl-amine
3886-69-9

(R)-1-phenyl-ethyl-amine

A

(R)-3-(carbamoylmethyl)-5-methylhexanoic acid (R)-(+)-α-phenylethylamine
185815-61-6

(R)-3-(carbamoylmethyl)-5-methylhexanoic acid (R)-(+)-α-phenylethylamine

B

(S)-3-(carbamoylmethyl)-5-methylhexanoic acid (R)-(+)-α-phenylethylamine

(S)-3-(carbamoylmethyl)-5-methylhexanoic acid (R)-(+)-α-phenylethylamine

Conditions
ConditionsYield
In chloroform at 55℃; for 1.5h;A 79.2%
B n/a
(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid
181289-15-6

(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid

Quinine
130-95-0

Quinine

R-(-)-3-(carbamoylmethyl)-5-methylhexanoic acid quinine salt

R-(-)-3-(carbamoylmethyl)-5-methylhexanoic acid quinine salt

Conditions
ConditionsYield
With acetone In water at 80℃;67.9%
(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid
181289-15-6

(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid

(R)-1-(1-Naphthyl)ethylamine
3886-70-2

(R)-1-(1-Naphthyl)ethylamine

(R)-(+)-1-(1-naphthyl)ethylamine salt of (S)-(+)-3-(carbamoylmethyl)-5-methylhexanoic acid
1001296-58-7

(R)-(+)-1-(1-naphthyl)ethylamine salt of (S)-(+)-3-(carbamoylmethyl)-5-methylhexanoic acid

Conditions
ConditionsYield
In methanol; ethyl acetate at 25 - 68℃; Heating / reflux;
(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid
181289-15-6

(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid

(2S)-2-phenylglycinol
20989-17-7

(2S)-2-phenylglycinol

(S)-(+)-phenylglycinol salt of (S)-(+)-3-(carbamoylmethyl)-5-methylhexanoic acid
1001296-60-1

(S)-(+)-phenylglycinol salt of (S)-(+)-3-(carbamoylmethyl)-5-methylhexanoic acid

Conditions
ConditionsYield
In methanol; ethyl acetate at 25 - 68℃; Heating / reflux;
(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid
181289-15-6

(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid

(R)-Phenylglycinol
56613-80-0

(R)-Phenylglycinol

(R)-(-)-phenylglycinol salt of (R)-(-)-3-(carbamoylmethyl)-5-methylhexanoic acid
1001296-65-6

(R)-(-)-phenylglycinol salt of (R)-(-)-3-(carbamoylmethyl)-5-methylhexanoic acid

Conditions
ConditionsYield
In 1,4-dioxane at 25 - 90℃;
(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid
181289-15-6

(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid

pregabilin
148553-50-8

pregabilin

Conditions
ConditionsYield
Stage #1: (±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid With sodium hydroxide; water; bromine at 10 - 60℃; for 0.5 - 5.75h; Hofmann Rearrangement;
Stage #2: With sulfuric acid In 2-methyl-propan-1-ol; water at 20℃; for 0.5 - 24h;
Stage #3: With tributyl-amine In 2-methyl-propan-1-ol at 2℃; for 1.5 - 2h; Product distribution / selectivity;
Stage #1: (±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid With sodium hydroxide; water; bromine at 15 - 60℃; for 0.5h; Hofmann Rearrangement;
Stage #2: With sulfuric acid In 2-methyl-propan-1-ol; water
Stage #3: With tributyl-amine In 2-methyl-propan-1-ol; water at 2℃; for 2h; Product distribution / selectivity;
Multi-step reaction with 2 steps
1.1: chloroform / 0.5 h / 50 - 55 °C
2.1: sodium hydroxide; bromine / water / 1.25 h / -5 - 55 °C
2.2: 0 - 5 °C / pH 6.7
View Scheme
Multi-step reaction with 3 steps
1.1: chloroform / 0.92 h / 52.5 °C
2.1: hydrogenchloride / water / 22.5 - 42.5 °C
3.1: sodium hydroxide; sodium hypochlorite / water / 3.04 h / 7.5 - 42.5 °C
3.2: 0.29 h / 27.5 °C
View Scheme
(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid
181289-15-6

(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid

chloroformic acid ethyl ester
541-41-3

chloroformic acid ethyl ester

C12H22N2O4

C12H22N2O4

Conditions
ConditionsYield
Stage #1: (±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid; chloroformic acid ethyl ester With triethylamine In tetrahydrofuran at -10℃; for 0.5h;
Stage #2: With sodium azide In tetrahydrofuran; water at -10℃; for 2h;
(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid
181289-15-6

(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid

(R)-1-phenyl-ethyl-amine
3886-69-9

(R)-1-phenyl-ethyl-amine

(R)-3-(carbamoylmethyl)-5-methylhexanoic acid (R)-(+)-α-phenylethylamine
185815-61-6

(R)-3-(carbamoylmethyl)-5-methylhexanoic acid (R)-(+)-α-phenylethylamine

Conditions
ConditionsYield
In ethanol; chloroform at 30 - 55℃; for 1h; Product distribution / selectivity;
In chloroform; isopropyl alcohol at 30 - 60℃; for 3.75h; Product distribution / selectivity;
In acetone at 30 - 55℃; for 2.5h; Product distribution / selectivity;
In ethanol; chloroform at 55℃;
In chloroform at 50 - 55℃; for 0.5h;
(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid
181289-15-6

(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid

A

(3R)‐3‐(carbamoylmethyl)‐5‐methylhexanoic acid
181289-33-8

(3R)‐3‐(carbamoylmethyl)‐5‐methylhexanoic acid

B

(S)‑3‑carbamoylmethyl‑5‑methylhexanoic acid
181289-34-9

(S)‑3‑carbamoylmethyl‑5‑methylhexanoic acid

Conditions
ConditionsYield
With (R)-1-phenyl-ethyl-amine Resolution of racemate;
(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid
181289-15-6

(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid

(S)‑3‑carbamoylmethyl‑5‑methylhexanoic acid
181289-34-9

(S)‑3‑carbamoylmethyl‑5‑methylhexanoic acid

Conditions
ConditionsYield
Stage #1: (±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid With (S)-1-phenyl-ethylamine In ethanol; chloroform for 0.75h; Reflux;
Stage #2: With hydrogenchloride In ethanol; chloroform; water for 0.75h; Cooling;
16 g
Multi-step reaction with 2 steps
1: chloroform / 1.5 h / 55 °C
2: hydrogenchloride / water / pH 1 - 2
View Scheme
(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid
181289-15-6

(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid

(S)-Mandelic acid
17199-29-0

(S)-Mandelic acid

(S)-(+)-3-(aminomethyl)-5-methylhexanoic acid (S)-mandelate
185815-62-7

(S)-(+)-3-(aminomethyl)-5-methylhexanoic acid (S)-mandelate

Conditions
ConditionsYield
Stage #1: (±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid With bromine; sodium hydroxide In water at 5 - 50℃; Hofmann Reaction;
Stage #2: (S)-Mandelic acid With hydrogenchloride In water at 20 - 22℃; pH=4.5 - 5.5; Heating;
(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid
181289-15-6

(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid

1-phenylpropylamine
2941-20-0

1-phenylpropylamine

R-(-)-3-(carbamoylmethyl)-5-methylhexanoic acid 1-phenylpropylamine salt
1385049-51-3

R-(-)-3-(carbamoylmethyl)-5-methylhexanoic acid 1-phenylpropylamine salt

Conditions
ConditionsYield
In ethanol; chloroform at 60 - 63℃; for 0.75h;
(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid
181289-15-6

(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid

(R)-1-phenyl-ethyl-amine
3886-69-9

(R)-1-phenyl-ethyl-amine

(3R)-3-(carbamoylmethyl)-5-methylhexanoic acid phenylethylamine

(3R)-3-(carbamoylmethyl)-5-methylhexanoic acid phenylethylamine

Conditions
ConditionsYield
In chloroform at 52.5℃; for 0.916667h;367 g
(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid
181289-15-6

(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid

(-)-menthol
2216-51-5

(-)-menthol

A

C19H35NO3

C19H35NO3

B

C19H35NO3

C19H35NO3

Conditions
ConditionsYield
With dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In dichloromethane at 20℃; Overall yield = 87.8 %;A 1.436 g
B 1.416 g

181289-15-6Relevant articles and documents

Y-shaped potential third-order nonlinear optical material-3-(2-amino-2-oxoethyl)-5-methyl hexanoic acid: An analysis of structural, spectroscopic and docking studies

Poojith, Nuthalapati,Potla, Krishna Murthy,Osório, Francisco A. P.,Valverde, Clodoaldo,Vankayalapati, Suneetha,Suchetan,Raja

, p. 18185 - 18198 (2020/11/13)

The present work reports an analysis of the structure, spectroscopic signatures, nonlinear optical properties and docking studies of synthesized 3-(2-amino-2-oxoethyl)-5-methylhexanoic acid (abbreviated as AOEMHA) with the empirical formula C19H17NO3. The structure in the solid state determined by the single crystal X-ray diffraction technique revealed that AOEMHA is Y-shaped with the methine carbon atom acting as a junction point. The dihedral angles between the three segments forming the Y-shaped structure are 77.7(3)°, 86.2(9)° and 19.9(2)°. In the crystal structure, the O-H?O and N-H?O hydrogen bonded chains result in an infinite two-dimensional architecture parallel to the ac-plane. Intermolecular interactions were further visualized and topologically analyzed (using the quantum theory of atoms in molecules) with the support of the Crystal Explorer and Multiwfn program. The reactivity parameters (the frontier molecular orbital, molecular electrostatic surface potential, atomic charges and Fukui function) and topological studies (localized orbital locator and electron localization function) were also estimated for the investigated compound. For hydrogen and all the other single acyclic bonds, bond dissociation energy calculations have been performed to assess the possible degradation properties by the autoxidation mechanism. The linear refractive index and the third-order nonlinear susceptibility (χ(3)) are calculated as a function of the electric field frequency by using the supermolecule approach (SM) at the DFT/CAM-B3LYP/aug-cc-pVTZ level for analyzing the nonlinear optical properties in a simulated crystalline environment. The χ(3) value for the AOEMHA crystal at ω = 0.086 a.u. is significant when compared to experimental results from other organic crystals which demonstrate the opportunities for the AOEMHA crystal as a nonlinear optical (NLO) material. Molecular docking studies were performed with AKR1C3 inhibitors for the AOEMHA compound. This journal is

Pregregregabalin intermediate mother liquor and method for recycling wastewater

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Paragraph 0032-0049, (2020/09/23)

The invention provides a preparation method for mechanically applying Pregabalin 3-isobutyl-glutarate monoamide intermediate mother liquid and waste water. The method comprises the following steps: (1) dropwise adding 3-isobutyl glutaric anhydride into stronger ammonia water with the mass fraction of 25-28%, and carrying out insulation reaction; (2) adding reclaimed waste water into the system, and then dropwise adding acid slowly into the system to adjust the pH value to be 2.0-3.0; (3) adding the mother liquid into the system, extracting with an organic solvent for layering, and then carrying out reduced pressure distillation on an organic layer; and (4) cooling to 5-15 DEG C within 2-3 hours, crystallizing, insulating for 1.5-2 hours, carrying out suction filtration, preserving suction filtration mother liquid, and baking filter cakes, thereby obtaining the target product 3-isobutyl-glutarate monoamide. The method provided by the invention has the advantages that the operation is simple, and the ammonolysis yield is effectively improved; before the ammonolysis mother liquid is mechanically applied, the yield is generally 70-85%; and after the ammonolysis mother liquid is mechanically applied, the yield can reach 99.0-102.0%, so that the productivity is effectively enlarged, and the cost of industrial production is lowered.

Method for synthesizing optically pure (R)-3-carbamoymethyl-5-methylhexanoic acid

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Paragraph 0019; 0021; 0026; 0028; 0033, (2019/09/14)

The invention relates to the technical field of fine chemical engineering production and in particular discloses a method for synthesizing optically pure (R)-3-carbamoymethyl-5-methylhexanoic acid. The method comprises the following steps: 1, synthesizing 2-cyano-5-methyl-2-ene ethyl hexanoate; 2, synthesizing 3-isobutyl-2-cyano-4-ethoxycarbonyl-ethyl glutarate; 3, synthesizing 3-isobutylglutaricanhydride; 4, synthesizing (+/-)-3-carbamoymethyl-5-methylhexanoic acid; and 5, synthesizing the (R)-3-carbamoymethyl-5-methylhexanoic acid. According to the method disclosed by the invention, the defects in the prior art are overcome, and the provided synthetic method is low in raw material cost, high in reaction speed, simple and feasible, is suitable for large-scale industrial production and has very high economic benefits.

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