Methyl 3-amino-2-butenoate
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Methyl 3-amino-2-butenoate
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CAS No:
14205-39-1
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Formula:
C5H9NO2
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Chemical Name:
Methyl 3-amino-2-butenoate
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Synonyms:
2-Butenoic acid,3-amino-,methyl ester;Crotonic acid,3-amino-,methyl ester;Methyl 3-amino-2-butenoate;Methyl β-aminocrotonate;Methyl 3-aminocrotonate;3-Aminocrotonic acid methyl ester;β-Aminocrotonic acid methyl ester;Methyl 3-aminocrotonoate;Methyl 3-amino-2-butenenoate;3-Aminobut-2-enoic acid methyl ester;916520-50-8
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CAS No:
Characteristics
52.32000
0.72220
White to slightly yellow Crystalline Powder
1.1808 (rough estimate)
52 °C
115 °C @ Press: 0.45 Torr
91 °C
1.4538 (estimate)
H2O: insoluble
Store below +30°C.
Safety Information
NONH for all modes of transport
3
22-36/37/38
37/39-26-24/25
EM9092500
Xn
Stable at room temperature in closed containers under normal storage and handling conditions.
P261-P301 + P312 + P330
H302 + H332
|Danger|H302 (82.93%): Harmful if swallowed [Warning Acute toxicity, oral]|P260, P261, P264, P270, P271, P272, P280, P284, P301+P312, P302+P352, P304+P340, P305+P351+P338, P310, P320, P321, P330, P333+P313, P337+P313, P363, P403+P233, P405, and P501|Aggregated GHS information provided by 82 companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Methyl 3-amino-2-butenoate Use and Manufacturing
25kg of methyl acetoacetate and 20kg of methanol were pumped into the ammoniation reaction tank.The internal temperature was controlled to 0 to 10 ° C with iced water, stirred, and ammonia gas was introduced, and white crystals were precipitated, and the ammonia was stopped after 4 hours.After freezing overnight, the mixture was centrifuged to obtain white crystals, which was placed in an ammoniated refining tank, and 15 kg of methanol for purification was added thereto, and the mixture was heated to dissolve, and then freeze-crystallized at 0 to -10 ° C for 20 to 24 hours.The mixture was centrifuged and filtered, and the filter cake was dried in a hot air circulating oven at 50 to 60 ° C for 8 hours to obtain methyl 3-aminocrotonate of 18.6 to 21 kg, and the weight yield range was 74.4 to 84.0percent, and the molar yield range was 75.0 to 85.0percent.
Nitrendipine (N490150) metabolite. The pharmacokinetics of Nitrendipine was studied in the rat and 6 major metabolites were identified.
2-Butenoic acid, 3-amino-, methyl ester: ACTIVE
Computed Properties
Molecular Weight:115.13
XLogP3:0.6
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:2
Exact Mass:115.063328530
Monoisotopic Mass:115.063328530
Topological Polar Surface Area:52.3
Heavy Atom Count:8
Complexity:118
Undefined Bond Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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