[ CAS No. 2396-84-1 ] {[proInfo.proName]}

Name: 2396-84-1|(2E,4E)-Ethyl hexa-2,4-dienoate|95%
Brand: Ambeed
SKU: A461496
Rating: 94 (40 reviews)

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3d Animation Molecule Structure of 2396-84-1

Structure of 2396-84-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2396-84-1 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 2396-84-1 ]

Product Details of [ 2396-84-1 ]

CAS No. :	2396-84-1	MDL No. :	MFCD00009296
Formula :	C₈H₁₂O₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OZZYKXXGCOLLLO-TWTPFVCWSA-N
M.W :	140.18	Pubchem ID :	1550470
Synonyms :

Calculated chemistry of [ 2396-84-1 ]

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.38
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.91
TPSA :	26.3 Å²

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) :	-5.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.52
Log Po/w (XLOGP3) :	1.95
Log Po/w (WLOGP) :	1.68
Log Po/w (MLOGP) :	1.76
Log Po/w (SILICOS-IT) :	1.56
Consensus Log Po/w :	1.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.67
Solubility :	2.97 mg/ml ; 0.0212 mol/l
Class :	Very soluble
Log S (Ali) :	-2.13
Solubility :	1.05 mg/ml ; 0.00746 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.9
Solubility :	17.6 mg/ml ; 0.126 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.88

Safety of [ 2396-84-1 ]

Signal Word:	Danger	Class:	9
Precautionary Statements:	P201-P264-P280-P301+P330+P331-P312	UN#:	3082
Hazard Statements:	H302-H361-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 2396-84-1 ]

* 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.

Upstream synthesis route of [ 2396-84-1 ]
Downstream synthetic route of [ 2396-84-1 ]

[ 2396-84-1 ] Synthesis Path-Upstream 1~2

1
[ 7148-07-4 ]
[ 2396-84-1 ]
[ 71042-72-3 ]

Reference： [1] Journal of Organic Chemistry, 1981, vol. 46, # 17, p. 3429 - 3432
[2] Patent: EP3404033, 2018, A1,

2
[ 7148-07-4 ]
[ 2396-84-1 ]
[ 71042-72-3 ]
[ 71042-73-4 ]

Reference： [1] Journal of Organic Chemistry, 1981, vol. 46, # 17, p. 3429 - 3432

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Yield	Reaction Conditions	Operation in experiment
86%	With sulfuryl dichloride; Triphenylphosphine oxide In chloroform at 20℃; for 1h; diastereoselective reaction;
68%	With tetraethylammonium trichloride: In dichloromethane at 0℃; for 0.75h; Inert atmosphere; stereospecific reaction;
	With chlorine

Yield	Reaction Conditions	Operation in experiment
58%	Stage #1: 1-pyrrolidinocyclopent-1-ene; (2E,4E)-ethyl hexa-2,4-dienoate In 5,5-dimethyl-1,3-cyclohexadiene Reflux; Stage #2: With sulfur at 250℃; for 2h;	1.1 Step 1. Synthesis of ethyl 7-methyl-2,3-dihydro-1H-indene-4-carboxylate (1-1) A mixture of 13 ethyl sorbate (25.0 mL, 170 mmol, TCI reagent) in 14 xylene (100 mL) and 15 1-pyrrolidino-1-cyclopentene (24.8 mL, 170 mmol, TCI agent) was stirred at reflux overnight. After a reaction was completed, a volatile solvent was evaporated under reduced pressure. 16 EtOAc was added into a resulting mixture. An organic layer was washed with brine, after which a resulting product was dried over anhydrous MgSO4, filtered and concentrated under vacuum. A crude compound was used in a following step without an additional purification. S8 (5.45 g, 170 mmol) was added into the crude compound. A reaction mixture was stirred at 250 °C for 2 hours. After a reaction was completed, the resulting mixture was distilled under reduced pressure, so as to obtain the 17 title compound (1-1) (20.0 g, 97.9 mmol, 58%). (0078) 1H NMR (400 MHz, CDCl3); δ 7.76 (d, J = 7.6 Hz, 1H), 7.03 (d, J = 8.0 Hz, 1H), 4.34 (q, J = 7.2 Hz, 2H), 3.30 (t, J = 7.6 Hz, 2H), 2.84 (t, J = 7.6 Hz, 2H), 2.30 (s, 3H), 2.12-2.05 (m, 2H), 1.38 (t, J = 7.2 Hz, 3H)
	With 2.) S 1.) xylene, reflux, 18h, 2.) 230 deg C, 30 min; Yield given. Multistep reaction;

Yield	Reaction Conditions	Operation in experiment
88%	With tributylphosphine In toluene at 110℃; for 30h;
26%	With tributylphosphine; water In 1,4-dioxane at 70℃; for 2h; stereoselective reaction;
	With ring-opening metathesis polymer-supported triphenylphosphine; acetic acid In toluene at 110℃; for 18h;

Yield	Reaction Conditions	Operation in experiment
80%	With sodium hydride In diethyl ether; dimethyl sulfoxide at 20℃; for 3h;
52%	With sodium hydride In diethyl ether; dimethyl sulfoxide at 0 - 20℃; for 3h;
45%	With sodium hydride In diethyl ether; dimethyl sulfoxide; mineral oil at 0 - 20℃; for 3h; Inert atmosphere;

[ CAS No. 2396-84-1 ] {[proInfo.proName]}

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