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ETHYL3-AMINOCROTONATE

ETHYL3-AMINOCROTONATE structure

CAS No:
626-34-6
Formula:
C6H11NO2
Chemical Name:
ETHYL3-AMINOCROTONATE
Synonyms:
AURORA KA-7376;Ethyl 3-aMinocroton;ETHYL 3-AMINOCROTONA;Ethyl (Z)-3-aminocrotonate;Ethyl 3-aminocrotonate 98%;Ethyl 3-aminocrotonate, 98+%;(Z)-ETHYL 3-AMINOBUT-2-ENOATE;Ethyl (Z)-3-amino-2-butenoate;(Z)-3-Aminocrotonic acid ethyl;Ethyl (2Z)-3-amino-2-butenoate
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

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ETHYL3-AMINOCROTONATE Basic Attributes

Molecular Weight：

129.16

Exact Mass：

129.078979

BRN：

471284

EC Number：

230-782-0

NSC Number：

1086

HScode：

2922499990

Characteristics

PSA：

52.3

XLogP3：

Appearance：

Colorless crystalline

Density：

1.0±0.1 g/cm3

Melting Point：

33-35 °C(lit.)

Boiling Point：

210-215 °C(lit.)

Flash Point：

207 °F

Refractive Index：

1.459

Water Solubility：

H2O: soluble in water (14 g/L) (25°C).

Safety Information

Packing level：

Ⅱ

Hazard category：

Transport codes：

UN 3263 8/PG 2

wgk germany：

hazard class code：

34-36/37

safety instructions：

26-27-28-36/37/39-45

Marks：

Precautionary statement(s)：

P260-P280-P303 + P361 + P353-P304 + P340 + P310-P305 + P351 + P338 + P310

Hazard Statements：

H314-H335

GHS Classification：

|Danger|H314 (92.86%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]|P260, P261, P264, P271, P280, P301+P330+P331, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P310, P312, P321, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501|Aggregated GHS information provided by 80 companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.|H314 (88.64%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]|P260, P261, P264, P271, P272, P280, P301+P330+P331, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P310, P312, P321, P333+P313, P363, P403+P233, P405, and P501|Aggregated GHS information provided by 45 companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

ETHYL3-AMINOCROTONATE Use and Manufacturing

Process for the preparation of Ethyl amino crotonate Continuous flow experiment was carried out in a SS316 tubular reactor of 1.58 mm o.d. by mixing ethyl acetoacetate with aqueous ammonia (25percent solution) in the ratio 1:3 using a simple T-mixer and reactor with 1 m length having a residence time of 22 min. Product yields was 94percent at 50 General procedure: b-keto esters 5 a-n (1.0 equiv.), Ammonium acetate (3.0 equiv.)and Acetic acid (drops) were dissolved in dry Toluol (6 mL) in a10 mL reaction glass vial containing a tiny stirring magnet andmolecular sieves. The vial was sealed tightly with an aluminium-Teflon® crimp top and the mixture was irradiated for 20 min at apre-selected temperature of 140 °C, with an irradiation power of60W. After the reaction, the vial was cooled to 50 °C by gas jetcooling. The crude mixture was portioned between ethyl acetateand saturated solution of Sodium bicarbonate (15 mL of each) andthe aqueous layer was extracted with ethyl acetate (3 15 mL). Thecombined organic layer were dried on Sodium sulfate anhydrous, filtered and the solvent was removed under reduce pressure. Then, final crude compounds were purified by flash chromatography oversilica gel.4.5.1. Ethyl 3-aminobut-2-enoate (6a)Compound 6a was synthesized from Ethyl 3-(2-fluorophenyl)-3-oxopropanoate 5a(1.0equiv.), Ammonium acetate (4.0equiv.) andacetic acid (7 drops). Flash chromatography with hexane/EtOAc(80:20 to 70:30) afforded analytically pure product as 89percent.1H NMR (CDCl3, 300 MHz) δ (ppm) 1.24 (t, 3H, J7.36 Hz), 3.51(s, 3H), 4.09 (q, 2H, J7.28 Hz), 4.60 (s, 1H).General procedure: 4-Amino-pent-3-en-2-one, 29 (Ref 33). A mixture of pentane-2, 4-dione (5.0 mmol), ammonium salts (5.0 mmol) and bmim[HSO4] (0.7 mmol) in a 25 mL conical flask was irradiated at 70-75°C for 3 min under microwave. After completion of the reaction as indicated by TLC, the reaction mixture was extracted with dichloromethane (2 x 10 mL) and washed with brine. The organic layer was dried over anhydrous sodium sulphate. Removal of solvent under reduced pressure followed by column chromatography yielded pure product.

Computed Properties

Molecular Weight:129.16
XLogP3:1
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:3
Exact Mass:129.078978594
Monoisotopic Mass:129.078978594
Topological Polar Surface Area:52.3
Heavy Atom Count:9
Complexity:129
Defined Bond Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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