[ CAS No. 37746-78-4 ] {[proInfo.proName]}

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Quality Control of [ 37746-78-4 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 37746-78-4 ]

SDS Specification

Alternatived Products of [ 37746-78-4 ]

Product Details of [ 37746-78-4 ]

CAS No. :	37746-78-4	MDL No. :	MFCD00000247
Formula :	C₆H₉BrO₂	Boiling Point :	No data available
Linear Structure Formula :	BrCH₂CHCHCO₂CH₂CH₃	InChI Key :	FHGRPBSDPBRTLS-ONEGZZNKSA-N
M.W :	193.04	Pubchem ID :	5373944
Synonyms :		Chemical Name :	(E)-Ethyl 4-bromobut-2-enoate

Calculated chemistry of [ 37746-78-4 ] Expand+

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.64
TPSA :	26.3 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.32
Log Po/w (XLOGP3) :	1.5
Log Po/w (WLOGP) :	1.5
Log Po/w (MLOGP) :	1.69
Log Po/w (SILICOS-IT) :	1.55
Consensus Log Po/w :	1.71

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.72
Solubility :	3.7 mg/ml ; 0.0191 mol/l
Class :	Very soluble
Log S (Ali) :	-1.66
Solubility :	4.22 mg/ml ; 0.0219 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.71
Solubility :	3.76 mg/ml ; 0.0195 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.73

Safety of [ 37746-78-4 ]

Signal Word:	Danger	Class:	8
Precautionary Statements:	P264-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P321-P363-P405-P501	UN#:	3265
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

Application In Synthesis of [ 37746-78-4 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Downstream synthetic route of [ 37746-78-4 ]

[ 37746-78-4 ] Synthesis Path-Downstream 1~5

1
[ 37746-78-4 ]
[ 2033-42-3 ]
[ 111726-54-6 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate; In acetonitrile; at 20℃; for 12h;	At room temperature, the intermediate WX002-2 (9 g, 33.33 mmol) was dissolved in acetonitrile (150 mL), thenpotassium carbonate (9.21 g, 66.65 mmol) and ethyl 4-bromocrotonate (6.43 g, 33.33 mmol, 4.60 mL) were addedsuccessively, and the reaction mixture was stirred at room temperature for 12 hours. After completion of the reaction,the reaction solution was filtered, the filtrate was collected, and the filter cake was washed with ethyl acetate (30 mL 32). The filtrate and washings were combined, the solvent was removed under reduced pressure, and the resulting residuewas purified by column chromatography (eluent: petroleum ether/ethyl acetate = 1/0-20/1, volume ratio) to obtain thetarget intermediate WX002-3. 1H NMR (400 MHz, CDCl3) δ: 8.17 (d, J = 8.4 Hz, 1H), 7.81 (d, J = 8.8 Hz, 1H), 7.75 (d,J = 8.0 Hz, 1H), 7.57 (ddd, J = 1.2, 7.0, 8.5 Hz, 1H), 7.42 (ddd, J = 1.1, 6.9, 8.1 Hz, 1H), 7.19-7.10 (m, 2H), 6.46 (td, J= 2.1, 15.7 Hz, 1H), 4.90 (dd, J = 2.0, 3.6 Hz, 2H), 4.25 (q, J = 7.2 Hz, 2H), 1.33 (t, J = 7.1 Hz, 3H).

Reference： [1]Canadian Journal of Chemistry,1987,vol. 65,p. 2019 - 2023
[2]Patent: EP3848363,2021,A1 .Location in patent: Paragraph 0090; 0092

2
[ 37746-78-4 ]
[ 6940-80-3 ]
ethyl (S)-(+)-5-benzyl-7-hydroxy-6-methyl-5-aza-2-heptenoate [ No CAS ]

Reference： [1]Tetrahedron,1995,vol. 51,p. 10497 - 10512

3
[ 37746-78-4 ]
[ 102831-44-7 ]
[ 192636-66-1 ]

Reference： [1]Bioorganic and Medicinal Chemistry,1997,vol. 5,p. 971 - 985

4
[ 36822-11-4 ]
[ 37746-78-4 ]
7-phenyl-2,3-dihydro-5-oxo-5H-thiazolo-[3,2-a]pyrimidine-3-acetate [ No CAS ]

Reference： [1]Synthetic Communications,2006,vol. 36,p. 495 - 500

5
[ 37746-78-4 ]
[ 105580-41-4 ]
[ 125991-45-9 ]

Yield	Reaction Conditions	Operation in experiment
	With iodine; In benzene-ether-tetrahydrofuran; water;	REFERENCE EXAMPLE 17 Production of ethyl 5-[4-(tert-butoxycarbonyl)-phenyl]hexanoate: In a solution of <strong>[105580-41-4]ter<strong>[105580-41-4]t-butyl 4-acetylbenzoate</strong></strong> (19.90 g) in a benzene-ether-tetrahydrofuran mixture (3:3:2, 200 ml) was suspended zinc (11.81 g), to which ethyl 4-bromocrotonate (17.44 g) was added slowly while heating and stirring, and then iodine (about 20 mg) was added. The resulting mixture was refluxed by heating on an oil bath (60-70 C.) for 1 hour, then ethyl 4-bromocrotonate (3.00 g) was added, and the mixture was further refluxed by heating for 15 minutes. After cooling to room temperature, the reaction mixture was added to water (500 ml), adjusted to pH 4.9 by addition of acetic acid and extracted with ether. The extract was washed with 5% aqueous ammonia and dried with anhydrous magnesium sulfate. The residue obtained by evaporation of the solvent under reduced pressure was purified by column chromatography (carrier; silica gel, 300 g, developing solvent; ethyl acetate-hexane=1:5), to give the object compound. IR (Neat): 3480, 2975, 1720, 1700, 1650, 1605 cm-1. 1 H--NMR (CDCl3) delta: 1.20 (3H,t,J=7Hz), 1.53 (12H,s), 2.64 (2H,d,J=7Hz), 2.67 (1H,brs),3.63 (3H,s), 4.08 (2H,q,J=7Hz), 5.80 (1H,d,J=15Hz), 6.80 (1H,dt,J=15Hz,7Hz), 7.45 (2H,d,J=8Hz), 7.90 (2H,d,J=8Hz).

Reference： [1]Patent: US4997838,1991,A

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Isomers

Technical Information

? Acyl Group Substitution ? Alkyl Halide Occurrence ? Bouveault-Blanc Reduction ? Catalytic Hydrogenation ? Complex Metal Hydride Reductions ? Ester Cleavage ? General Reactivity ? Grignard Reaction ? Heat of Combustion ? Hiyama Cross-Coupling Reaction ? Kinetics of Alkyl Halides ? Kumada Cross-Coupling Reaction ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Dihalides ? Reactions with Organometallic Reagents ? Specialized Acylation Reagents-Carbodiimides and Related Reagents ? Stille Coupling ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling

Historical Records

Related Functional Groups of
[ 37746-78-4 ]

Alkenyls

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(E)-Methyl 4-bromobut-2-enoate

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P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
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P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
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P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
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H200	Unstable explosive
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H401	Toxic to aquatic life
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[ CAS No. 37746-78-4 ] {[proInfo.proName]}

Quality Control of [ 37746-78-4 ]

Related Doc. of [ 37746-78-4 ]

Product Details of [ 37746-78-4 ]

Calculated chemistry of [ 37746-78-4 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 37746-78-4 ]

Application In Synthesis of [ 37746-78-4 ]

[ 37746-78-4 ] Synthesis Path-Downstream 1~5

Technical Information

Related Functional Groups of [ 37746-78-4 ]

Alkenyls

Aliphatic Chain Hydrocarbons

Bromides

Esters

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 37746-78-4 ]