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| CAS No.: | 14205-39-1 |
|---|---|
| Name: | Methyl 3-aminocrotonate |
| Article Data: | 42 |
| Molecular Structure: | |
|
|
|
| Formula: | C5H9NO2 |
| Molecular Weight: | 115.132 |
| Synonyms: | Crotonicacid, 3-amino-, methyl ester (7CI,8CI);3-Aminocrotonic acid methyl ester;Methyl 3-amino-2-butenenoate;β-Aminocrotonic acid methyl ester;Crotonic acid, β-amino-, methyl ester; |
| EINECS: | 238-056-5 |
| Density: | 1.031 g/cm3 |
| Melting Point: | 81-83 °C(lit.) |
| Boiling Point: | 194.1 °C at 760 mmHg |
| Flash Point: | 65.3 °C |
| Solubility: | insoluble in water |
| Appearance: | yellowish-white crystals |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 22-36/37/38 |
| Safety: | 37/39-26 |
| PSA: | 52.32000 |
| LogP: | 0.72220 |
- 144851-82-1METHYL2-AMINO-3-FLUOROBENZOATE
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- 73441-42-6METHYL-5-CHLORO-2,2-DIMETHYLVALERATE
- 105-45-3
acetoacetic acid methyl ester
- 14205-39-1
methyl 3-aminocrotonate
| Conditions | Yield |
|---|---|
| With ammonium hydroxide In methanol; water for 16h; Heating; | 96% |
| With ammonia; acetic acid Product distribution / selectivity; | 94% |
| With ammonia In methanol at 0 - 10℃; for 4h; Large scale; | 85% |
- 57570-85-1
lithium enolate of methyl acetate
B
- 14205-39-1
methyl 3-aminocrotonate
| Conditions | Yield |
|---|---|
| Stage #1: (-)-methyl (2S,3R)-2-(indol-3-yl)-1-(2-hydroxyethyl)piperidine-3-carboxylate With lithium hexamethyldisilazane In tetrahydrofuran at -78℃; for 0.333333h; Claisen Condensation; Stage #2: lithium enolate of methyl acetate at -78 - 20℃; for 20.0833h; Claisen Condensation; | A 72% B 102 mg |
- 6372-01-6
(E)-methyl 3-chloro-2-butenoate
- 14205-39-1
methyl 3-aminocrotonate
| Conditions | Yield |
|---|---|
| With ammonia at 100℃; |
| Conditions | Yield |
|---|---|
| With ammonia |
A
- 541-35-5
butanamide
B
- 14205-39-1
methyl 3-aminocrotonate
| Conditions | Yield |
|---|---|
| With ammonia |
| Conditions | Yield |
|---|---|
| With iron(III) chloride In dichloromethane at 20℃; for 6h; |
| Conditions | Yield |
|---|---|
| In 2,2,2-trifluoroethanol at 20℃; for 0.0833333h; | 100% |
- 14205-39-1
methyl 3-aminocrotonate
| Conditions | Yield |
|---|---|
| With (+)-(R,S)-Fused-BTM; diphenyl-phosphinic acid In tetrahydrofuran at 25℃; for 24h; Schlenk technique; Inert atmosphere; enantioselective reaction; | 99% |
- 141-97-9
ethyl acetoacetate
- 75-07-0
acetaldehyde
- 14205-39-1
methyl 3-aminocrotonate
- 53632-38-5
2,4,6-Trimethyl-3-ethoxycarbonyl-5-methoxycarbonyl-1,4-dihydropyridine
| Conditions | Yield |
|---|---|
| In ethanol at 100℃; | 98.2% |
- 104-15-4
toluene-4-sulfonic acid
- 14205-39-1
methyl 3-aminocrotonate
- 650602-19-0
methyl 3-aminocrotonate p-toluenesulfonate
| Conditions | Yield |
|---|---|
| Stage #1: toluene-4-sulfonic acid In toluene for 2h; Heating / reflux; Stage #2: methyl 3-aminocrotonate In toluene at 5 - 20℃; for 1.5h; | 98.2% |
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Standards and Recommendations
ASSAY: 99.0% min
Specification
The 2-Butenoicacid, 3-amino-, methyl ester, with the CAS registry number 14205-39-1 and EINECS registry number 238-056-5, has the systematic name and IUPAC name of methyl 3-aminobut-2-enoate. It is a kind of yellowish-white crystals, and belongs to the product category of API intermediates. It is also hygroscopic, and insoluble in water. And the molecular formula of this chemical is C5H9NO2.
The physical properties of 2-Butenoicacid, 3-amino-, methyl ester are as following: (1)ACD/LogP: -0.14; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.34; (4)ACD/LogD (pH 7.4): -0.14; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 12.64; (8)ACD/KOC (pH 7.4): 19.83; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 29.54 Å2; (13)Index of Refraction: 1.457; (14)Molar Refractivity: 30.42 cm3; (15)Molar Volume: 111.6 cm3; (16)Polarizability: 12.06×10-24cm3; (17)Surface Tension: 33.3 dyne/cm; (18)Density: 1.031 g/cm3; (19)Flash Point: 65.3 °C; (20)Enthalpy of Vaporization: 43.03 kJ/mol; (21)Boiling Point: 194.1 °C at 760 mmHg; (22)Vapour Pressure: 0.449 mmHg at 25°C.
Uses of 2-Butenoicacid, 3-amino-, methyl ester: It can react with pyridine-2-carbaldehyde and acetoacetic acid methyl ester to produce 2',6'-dimethyl-1',4'-dihydro-[2,4']bipyridinyl-3',5'-dicarboxylic acid dimethyl ester. This reaction will need solvent ethanol. The reaction time is 16 hours with heating, and the yield is about 77%.
![2-Butenoicacid, 3-amino-, methyl ester can react with pyridine-2-carbaldehyde and acetoacetic acid methyl ester to produce 2',6'-dimethyl-1',4'-dihydro-[2,4']bipyridinyl-3',5'-dicarboxylic acid dimethyl ester](/UserFilesUpload/Uses of 2-Butenoicacid, 3-amino-, methyl ester.jpg)
You should be cautious while dealing with this chemical. It irritates eyes, respiratory system and skin, and it is also harmful if swallowed. Therefore, you had better take the following instructions: Wear suitable gloves and eye/face protection, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)C=C(N)C
(2)InChI: InChI=1/C5H9NO2/c1-4(6)3-5(7)8-2/h3H,6H2,1-2H3
(3)InChIKey: XKORCTIIRYKLLG-UHFFFAOYAV
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rat | LC50 | inhalation | > 23mg/m3/4H (23mg/m3) | International Journal of Toxicology. Vol. 16(Suppl, | |
| rat | LD50 | oral | 1760mg/kg (1760mg/kg) | BEHAVIORAL: GENERAL ANESTHETIC LUNGS, THORAX, OR RESPIRATION: DYSPNEA GASTROINTESTINAL: OTHER CHANGES | International Journal of Toxicology. Vol. 16(Suppl, |