27829-72-7|Ethyl (E)-hex-2-enoate| Ambeed

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Structure of Ethyl (E)-2-hexenoate
CAS No.: 27829-72-7

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Synonyms: trans-2-Hexenoic Acid Ethyl Ester

4.5 *For Research Use Only !

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Quality Control of [ 27829-72-7 ] Purity: 98% SDS Specification

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Product Details of [ 27829-72-7 ]

CAS No. :	27829-72-7
Formula :	C₈H₁₄O₂
M.W :	142.20
SMILES Code :	CCC/C=C/C(OCC)=O
Synonyms :	trans-2-Hexenoic Acid Ethyl Ester
MDL No. :	MFCD00036541
InChI Key :	SJRXWMQZUAOMRJ-VOTSOKGWSA-N
Pubchem ID :	5364778

Safety of [ 27829-72-7 ]

GHS Pictogram:
Signal Word:	Danger
Hazard Statements:	H225
Precautionary Statements:	P210-P280-P370+P378-P403+P235-P501
Class:	3
UN#:	3272
Packing Group:	Ⅲ

Computational Chemistry of [ 27829-72-7 ] Show Less

Physicochemical Properties

Num. heavy atoms	10
Num. arom. heavy atoms	0
Fraction Csp3	0.62
Num. rotatable bonds	5
Num. H-bond acceptors	2.0
Num. H-bond donors	0.0
Molar Refractivity	41.38
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	26.3 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	2.6
Log P_o/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry	2.28
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	1.91
Log P_o/w (MLOGP)? MLOGP: Topological method implemented from Moriguchi I. et al. 1992 Chem. Pharm. Bull. Moriguchi I. et al. 1994 Chem. Pharm. Bull. Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.	1.85
Log P_o/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	1.74
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	2.07

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-1.83
Solubility	2.11 mg/ml ; 0.0149 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Very soluble
Log S (Ali)? Ali: Topological method implemented from Ali J. et al. 2012 J. Chem. Inf. Model.	-2.47
Solubility	0.482 mg/ml ; 0.00339 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	-1.62
Solubility	3.4 mg/ml ; 0.0239 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble

Pharmacokinetics

GI absorption? Gatrointestinal absorption: according to the white of the BOILED-Egg	High
BBB permeant? BBB permeation: according to the yolk of the BOILED-Egg	Yes
P-gp substrate? P-glycoprotein substrate: SVM model built on 1033 molecules (training set) and tested on 415 molecules (test set) 10-fold CV: ACC=0.72 / AUC=0.77 External: ACC=0.88 / AUC=0.94	No
CYP1A2 inhibitor? Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.83 / AUC=0.90 External: ACC=0.84 / AUC=0.91	No
CYP2C19 inhibitor? Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.80 / AUC=0.86 External: ACC=0.80 / AUC=0.87	No
CYP2C9 inhibitor? Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set) and tested on 2075 molecules (test set) 10-fold CV: ACC=0.78 / AUC=0.85 External: ACC=0.71 / AUC=0.81	No
CYP2D6 inhibitor? Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set) and tested on 1068 molecules (test set) 10-fold CV: ACC=0.79 / AUC=0.85 External: ACC=0.81 / AUC=0.87	No
CYP3A4 inhibitor? Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set) and tested on 2579 molecules (test set) 10-fold CV: ACC=0.77 / AUC=0.85 External: ACC=0.78 / AUC=0.86	No
Log Kp (skin permeation)? Skin permeation: QSPR model implemented from Potts RO and Guy RH. 1992 Pharm. Res.	-5.55 cm/s

Druglikeness

Lipinski? Lipinski (Pfizer) filter: implemented from Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev. MW ≤ 500 MLOGP ≤ 4.15 N or O ≤ 10 NH or OH ≤ 5	0.0
Ghose? Ghose filter: implemented from Ghose AK. et al. 1999 J. Comb. Chem. 160 ≤ MW ≤ 480 -0.4 ≤ WLOGP ≤ 5.6 40 ≤ MR ≤ 130 20 ≤ atoms ≤ 70	None
Veber? Veber (GSK) filter: implemented from Veber DF. et al. 2002 J. Med. Chem. Rotatable bonds ≤ 10 TPSA ≤ 140	0.0
Egan? Egan (Pharmacia) filter: implemented from Egan WJ. et al. 2000 J. Med. Chem. WLOGP ≤ 5.88 TPSA ≤ 131.6	0.0
Muegge? Muegge (Bayer) filter: implemented from Muegge I. et al. 2001 J. Med. Chem. 200 ≤ MW ≤ 600 -2 ≤ XLOGP ≤ 5 TPSA ≤ 150 Num. rings ≤ 7 Num. carbon > 4 Num. heteroatoms > 1 Num. rotatable bonds ≤ 15 H-bond acc. ≤ 10 H-bond don. ≤ 5	1.0
Bioavailability Score? Abbott Bioavailability Score: Probability of F > 10% in rat implemented from Martin YC. 2005 J. Med. Chem.	0.55

Medicinal Chemistry

PAINS? Pan Assay Interference Structures: implemented from Baell JB. & Holloway GA. 2010 J. Med. Chem.	0.0 alert
Brenk? Structural Alert: implemented from Brenk R. et al. 2008 ChemMedChem	1.0 alert: heavy_metal
Leadlikeness? Leadlikeness: implemented from Teague SJ. 1999 Angew. Chem. Int. Ed. 250 ≤ MW ≤ 350 XLOGP ≤ 3.5 Num. rotatable bonds ≤ 7	No; 1 violation:MW<1.0
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties, trained on 12'782'590 molecules and tested on 40 external molecules (r² = 0.94)	2.36

Application In Synthesis of [ 27829-72-7 ]

* 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 [ 27829-72-7 ]

[ 27829-72-7 ] Synthesis Path-Downstream 1~35

1
[ 75-52-5 ]
[ 27829-72-7 ]
[ 128013-61-6 ]

Yield	Reaction Conditions	Operation in experiment
99.4%	With 1,8-diazabicyclo[5.4.0]undec-7-ene; at 0 - 20℃; for 3h;	1.a. Synthesis of 3-nitromethyl-hexanoic acid ethyl ester (B)(A) (B)To a stirred solution of hex-2-enoic acid ethyl ester (A) (45Og, 3.164mol,leq) in nitromethane (858ml, 15.822 mol, 5 eq) cooled at O0C, is added dropwise, under nitrogen,481.8g (3.164 mol, leq.) of 1.8-diazabicyclo[5.4.0]undec-7-ene (DBU). The reaction mixture is allowed to react at room temperature for 3h and is quenched with a 6M aqueous hydrogen chloride solution to obtain pH = 4. The solution is extracted with diethyl ether (500ml + 2 x 300ml). The organic layers are dried with MgSpsi4, filtered and concentrated to obtain an oil residue (672.13g, HPLC purity = 78.9percent) which is purified by liquid EPO <DP n="24"/>chromatography eluting with dichloromethane. 639.4 Ig of 3-nitromethyl-hexanoic acid ethyl ester (B) are obtained (yield = 99.4percent).GC/MS : MH+ = 204

References: [1]Patent: WO2007/31263,2007,A1 .Location in patent: Page/Page column 22-23.
[2]Synlett,2010,p. 539 - 542.
[3]Journal of the American Chemical Society,1952,vol. 74,p. 1700,1702.

2
[ 27829-72-7 ]
[ 53662-68-3 ]

References: [1]Archiv der Pharmazie,1955,vol. 288,p. 60,64.

3
[ 27829-72-7 ]
[ 928-95-0 ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2009,vol. 19,p. 5915 - 5918.
[2]Chemistry of Natural Compounds,2000,vol. 36,p. 623 - 624.
[3]Hoppe-Seyler's Zeitschrift fur Physiologische Chemie,1957,vol. 308,p. 277,282.
[4]Chemistry - A European Journal,2012,vol. 18,p. 11880 - 11883.

4
[ 1071-46-1 ]
[ 123-72-8 ]
[ 27829-72-7 ]

References: [1]Hoppe-Seyler's Zeitschrift fur Physiologische Chemie,1957,vol. 308,p. 277,282.

5
[ 36678-63-4 ]
[ 123-72-8 ]
[ 27829-72-7 ]

References: [1]Recueil des Travaux Chimiques des Pays-Bas,1966,vol. 85,p. 929 - 951.

6
[ 27829-72-7 ]
[ 109-94-4 ]
[ 344881-72-7 ]

References: [1]Zhurnal Obshchei Khimii,1953,vol. 23,p. 149,152; engl. Ausg. S. 149, 151.

7
[ 1116-61-6 ]
[ 31930-35-5 ]
[ 27829-72-7 ]

References: [1]Tetrahedron Letters,1977,p. 3369 - 3370.

8
[ 27829-72-7 ]
[ 62317-36-6 ]

References: [1]Bulletin of the Chemical Society of Japan,1979,vol. 52,p. 1657 - 1660.

9
[ 21188-61-4 ]
[ 27829-72-7 ]

References: [1]Collection of Czechoslovak Chemical Communications,1970,vol. 35,p. 1399 - 1405.

10
[ 57475-10-2 ]
[ 27829-72-7 ]

References: [1]Tetrahedron Letters,1975,p. 2179 - 2182.

11
[ 867-13-0 ]
[ 123-72-8 ]
[ 27829-72-7 ]

References: [1]Chemistry of Natural Compounds,2000,vol. 36,p. 623 - 624.
[2]Journal of Organic Chemistry,1965,vol. 30,p. 680 - 685.
[3]Journal of the Chemical Society. Perkin transactions I,1983,p. 2595 - 2599.
[4]Recueil des Travaux Chimiques des Pays-Bas,1992,vol. 111,p. 1 - 15.

12
[ 67889-05-8 ]
[ 123-72-8 ]
[ 27829-72-7 ]

References: [1]Tetrahedron,1978,vol. 34,p. 997 - 1002.

13
[ 123-72-8 ]
[ 623-51-8 ]
[ 27829-72-7 ]

References: [1]Bulletin of the Chemical Society of Japan,1979,vol. 52,p. 3619 - 3625.

14
[ 27829-72-7 ]
[ 7766-48-5 ]
[ 113404-60-7 ]

References: [1]Journal of Organic Chemistry,1988,vol. 53,p. 1848 - 1855.

15
[ 27829-72-7 ]
[ 34837-55-3 ]
[ 75804-38-5 ]

References: [1]Synthetic Communications,1980,vol. 10,p. 451 - 456.

16
[ 27829-72-7 ]
[ 677-22-5 ]
[ 132900-47-1 ]

References: [1]Tetrahedron Letters,1990,vol. 31,p. 7425 - 7428.

17
[ 27829-72-7 ]
[ 75-16-1 ]
[ 41692-47-1 ]

References: [1]Tetrahedron Letters,1990,vol. 31,p. 1161 - 1164.
[2]Tetrahedron Letters,1990,vol. 31,p. 1161 - 1164.

18
[ 27829-72-7 ]
[ 1826-67-1 ]
[ 95599-72-7 ]
ethyl 7-phenyl-3-propyl-6-(trimethylsiloxy)-5-nonenoate [ No CAS ]

References: [1]Journal of the American Chemical Society,1985,vol. 107,p. 5495 - 5501.

19
[ 27829-72-7 ]
[ 129800-98-2 ]
[ 129801-01-0 ]

References: [1]Tetrahedron Letters,1990,vol. 31,p. 3653 - 3656.
[2]Journal of Organic Chemistry,1996,vol. 61,p. 4959 - 4966.

20
[ 27829-72-7 ]
[ 1068-55-9 ]
[ 132900-46-0 ]

References: [1]Tetrahedron Letters,1990,vol. 31,p. 7425 - 7428.

21
[ 27829-72-7 ]
[ 693-04-9 ]
[ 86051-38-9 ]

References: [1]Tetrahedron Letters,1990,vol. 31,p. 7425 - 7428.

22
[ 27829-72-7 ]
[ 88626-90-8 ]
[ 86051-38-9 ]

References: [1]Tetrahedron Letters,1990,vol. 31,p. 7423 - 7424.

23
[ 27829-72-7 ]
[ 2396-83-0 ]
[ 64187-83-3 ]

References: [1]Helvetica Chimica Acta,1981,vol. 64,p. 1023 - 1025.
[2]Bulletin of the Chemical Society of Japan,2004,vol. 77,p. 2147 - 2157.

24
[ 27829-72-7 ]
[ 61454-93-1 ]

References: [1]Recueil des Travaux Chimiques des Pays-Bas,1992,vol. 111,p. 1 - 15.

25
[ 64-17-5 ]
[ 13419-69-7 ]
[ 27829-72-7 ]

References: [1]Bulletin of the Chemical Society of Japan,1986,vol. 59,p. 3941 - 3944.

26
[ 2396-84-1 ]
[ 27829-72-7 ]

References: [1]Tetrahedron Letters,1993,vol. 34,p. 3075 - 3078.

27
[ 102575-02-0 ]
[ 27829-72-7 ]
[ 2396-83-0 ]

References: [1]Journal of Organic Chemistry,1986,vol. 51,p. 2830 - 2832.

28
[ 41108-83-2 ]
[ 27829-72-7 ]

References: [1]Tetrahedron Letters,1984,vol. 25,p. 4783 - 4786.
[2]Tetrahedron,1986,vol. 42,p. 2971 - 2978.

29
[ 27829-72-7 ]
[ 141-97-9 ]
[ 88207-86-7 ]

References: [1]Journal of the Chemical Society. Perkin transactions I,1983,p. 2595 - 2599.

30
[ 64277-92-5 ]
[ 27829-72-7 ]

References: [1]Tetrahedron Letters,1992,vol. 33,p. 6719 - 6722.

31
[ 867-13-0 ]
[ 123-72-8 ]
[ 27829-72-7 ]
[ 27829-71-6 ]