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| CAS No.: | 181289-33-8 |
|---|---|
| Name: | (R)-(-)-3-Carbamoymethyl-5-methylhexanoic acid |
| Molecular Structure: | |
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| Formula: | C9H17NO3 |
| Molecular Weight: | 187.239 |
| Synonyms: | Hexanoicacid, 3-(2-amino-2-oxoethyl)-5-methyl-, (R)-; |
| EINECS: | 605-923-8 |
| Density: | 1.081 g/cm3 |
| Melting Point: | 128-133 °C |
| Boiling Point: | 401.929 °C at 760 mmHg |
| Flash Point: | 196.88 °C |
| PSA: | 80.39000 |
| LogP: | 1.69910 |
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- 181289-33-8
(3R)‐3‐(carbamoylmethyl)‐5‐methylhexanoic acid
| Conditions | Yield |
|---|---|
| Stage #1: 1‐phenylethan‐1‐amine 3‐(carbamoylmethyl)‐5‐methylhexanoate With hydrogenchloride In water at 10 - 30℃; for 2h; pH=0.5 - 2; Stage #2: With sulfuric acid In water at 6 - 40℃; for 3h; pH=1.5; Temperature; Reagent/catalyst; Solvent; | 100% |
- 181289-33-8
(3R)‐3‐(carbamoylmethyl)‐5‐methylhexanoic acid
| Conditions | Yield |
|---|---|
| With water In tetrahydrofuran at 45℃; for 15h; Reagent/catalyst; Solvent; Temperature; | 96.1% |
- 1403953-91-2
(3S)-3-(2-(allyloxy)-2-oxoethyl)-5-methylhexanoic acid
- 181289-33-8
(3R)‐3‐(carbamoylmethyl)‐5‐methylhexanoic acid
| Conditions | Yield |
|---|---|
| Stage #1: (3S)-3-(2-(allyloxy)-2-oxoethyl)-5-methylhexanoic acid With magnesium nitride In methanol at 20 - 80℃; for 16h; Stage #2: With hydrogenchloride In methanol; water pH=3 - 4; | 93% |
- 181289-15-6
(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid
- 181289-33-8
(3R)‐3‐(carbamoylmethyl)‐5‐methylhexanoic acid
| Conditions | Yield |
|---|---|
| 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% |
- 1237492-10-2
(-)-3-cyclohexylsulfanylcarbonylmethyl-5-methyl-hexanoic acid
- 181289-33-8
(3R)‐3‐(carbamoylmethyl)‐5‐methylhexanoic acid
| Conditions | Yield |
|---|---|
| With ammonia In water at 40℃; | 88% |
- 1082077-07-3
(3S)-3-(2-ethoxy-2-oxoethyl)-5-methylhexanoic acid
- 181289-33-8
(3R)‐3‐(carbamoylmethyl)‐5‐methylhexanoic acid
| Conditions | Yield |
|---|---|
| Stage #1: (3S)-3-(2-ethoxy-2-oxoethyl)-5-methylhexanoic acid With ammonium iodide; sodium amide In tetrahydrofuran at 20℃; for 4h; Cooling with ice; Green chemistry; Stage #2: With hydrogenchloride In water pH=4 - 5; Reagent/catalyst; Solvent; Green chemistry; | 86.7% |
| With ammonia; calcium chloride In methanol at 55 - 60℃; under 3000.3 - 3375.34 Torr; Autoclave; | |
| With ammonia; calcium chloride In methanol at 25 - 70℃; under 375.038 - 2250.23 Torr; Autoclave; |
- 181289-25-8
(3S)-3-(2-methoxy-2-oxoethyl)-5-methylhexanoic acid
- 181289-33-8
(3R)‐3‐(carbamoylmethyl)‐5‐methylhexanoic acid
| Conditions | Yield |
|---|---|
| Stage #1: (3S)-3-(2-methoxy-2-oxoethyl)-5-methylhexanoic acid With ammonia In water at 20 - 80℃; under 760.051 - 1520.1 Torr; for 6 - 92h; Stage #2: With hydrogenchloride In water pH=1 - 3; Product distribution / selectivity; | 60% |
| Stage #1: (3S)-3-(2-methoxy-2-oxoethyl)-5-methylhexanoic acid With ammonia; ammonium chloride In water at 20 - 40℃; for 42.5h; Stage #2: With hydrogenchloride In water pH=4; Product distribution / selectivity; | |
| Stage #1: (3S)-3-(2-methoxy-2-oxoethyl)-5-methylhexanoic acid With ammonia In water; toluene at 20℃; for 88h; Stage #2: With sulfuric acid In water pH=3; Product distribution / selectivity; | |
| With ammonium hydroxide at 25 - 90℃; for 75h; Reagent/catalyst; Temperature; | 75 g |
- 930585-94-7
(3R)-5-methyl-3-(2-oxo-2-{[(1R)-1-phenylethyl]amino}ethyl)hexanoic acid
- 181289-33-8
(3R)‐3‐(carbamoylmethyl)‐5‐methylhexanoic acid
| Conditions | Yield |
|---|---|
| Stage #1: (3R)-5-methyl-3-(2-oxo-2-{[(1R)-1-phenylethyl]amino}ethyl)hexanoic acid With ammonia; water; lithium In tetrahydrofuran at -40℃; for 6 - 10h; Stage #2: With hydrogenchloride In water pH=1.5 - 1.7; Product distribution / selectivity; | 59.37% |
| Stage #1: (3R)-5-methyl-3-(2-oxo-2-{[(1R)-1-phenylethyl]amino}ethyl)hexanoic acid With ammonia; water; sodium In tetrahydrofuran at -40℃; for 6 - 10h; Stage #2: With hydrogenchloride In water pH=1.5 - 1.7; Product distribution / selectivity; | 39.37% |
| With sulfuric acid In tetrahydrofuran at 25 - 30℃; Product distribution / selectivity; | 39% |
| With palladium 10% on activated carbon; hydrogen In methanol at 30℃; under 7500.75 Torr; for 12h; Autoclave; Industrial scale; |
- 1385049-51-3
R-(-)-3-(carbamoylmethyl)-5-methylhexanoic acid 1-phenylpropylamine salt
- 181289-33-8
(3R)‐3‐(carbamoylmethyl)‐5‐methylhexanoic acid
| Conditions | Yield |
|---|---|
| Stage #1: R-(-)-3-(carbamoylmethyl)-5-methylhexanoic acid 1-phenylpropylamine salt With ammonia In water at 80℃; for 5h; Stage #2: With hydrogenchloride In water at 0℃; pH=1; | 53% |
- 181289-33-8
(3R)‐3‐(carbamoylmethyl)‐5‐methylhexanoic acid
| Conditions | Yield |
|---|---|
| Stage #1: (R)-methyl 3-(carbamoylmethyl)-5-methylhexanoate With hydrogenchloride In water at 20 - 25℃; for 1 - 10h; Stage #2: With sodium hydroxide In water pH=3; Product distribution / selectivity; | |
| Stage #1: (R)-methyl 3-(carbamoylmethyl)-5-methylhexanoate With hydrogenchloride; water at 20 - 25℃; Stage #2: With sodium hydroxide In water pH=3; |
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Specification
The (R)-(-)-3-Carbamoymethyl-5-methylhexanoic acid is an organic compound with the formula C9H17NO3. The systematic name of this chemical is (3R)-3-(2-amino-2-oxoethyl)-5-methylhexanoic acid. With the CAS registry number 181289-33-8, it is also named as hexanoic acid, 3-(2-amino-2-oxoethyl)-5-methyl-, (3R)-. The product's categories are Intermidiate of Pregablin; Starting Raw Materials & Intermediates. In addition, the molecular weight is 187.24.
The other characteristics of (R)-(-)-3-Carbamoymethyl-5-methylhexanoic acid can be summarized as: (1)ACD/LogP: 0.60; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0; (4)ACD/LogD (pH 7.4): -2; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 5; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 80.39 Å2; (13)Index of Refraction: 1.475; (14)Molar Refractivity: 48.791 cm3; (15)Molar Volume: 173.272 cm3; (16)Polarizability: 19.342×10-24 cm3; (17)Surface Tension: 41.913 dyne/cm; (18)Density: 1.081 g/cm3; (19)Flash Point: 196.88 °C; (20)Enthalpy of Vaporization: 71.66 kJ/mol; (21)Boiling Point: 401.929 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
People can use the following data to convert to the molecule structure.
1. SMILES:CC(C)C[C@H](CC(N)=O)CC(O)=O
2. 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)/t7-/m1/s1
3. InChIKey:NPDKTSLVWGFPQG-SSDOTTSWBV
4. Std. InChI:InChI=1S/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)/t7-/m1/s1
5. Std. InChIKey:NPDKTSLVWGFPQG-SSDOTTSWSA-N