628-89-7|2-(2-Chloroethoxy)ethanol| Ambeed

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Structure of 2-(2-Chloroethoxy)ethanol
CAS No.: 628-89-7

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Quality Control of [ 628-89-7 ] Purity: 97% SDS Specification

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Product Details of [ 628-89-7 ]

CAS No. :	628-89-7
Formula :	C₄H₉ClO₂
M.W :	124.57
SMILES Code :	ClCCOCCO
MDL No. :	MFCD00002870
InChI Key :	LECMBPWEOVZHKN-UHFFFAOYSA-N
Pubchem ID :	12361

Safety of [ 628-89-7 ]

GHS Pictogram:
Signal Word:	Danger
Hazard Statements:	H315-H318-H335
Precautionary Statements:	P261-P280-P305+P351+P338
Class:	9
UN#:	3334
Packing Group:	Ⅲ

Computational Chemistry of [ 628-89-7 ] Show Less

Physicochemical Properties

Num. heavy atoms	7
Num. arom. heavy atoms	0
Fraction Csp3	1.0
Num. rotatable bonds	4
Num. H-bond acceptors	2.0
Num. H-bond donors	1.0
Molar Refractivity	28.38
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	29.46 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	1.67
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	0.02
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	0.23
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.	0.23
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	0.79
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	0.59

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-0.36
Solubility	54.3 mg/ml ; 0.436 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.	-0.19
Solubility	80.3 mg/ml ; 0.645 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Very 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	-1.24
Solubility	7.22 mg/ml ; 0.0579 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	No
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.	-7.05 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	2.0
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)	2.5

Application In Synthesis of [ 628-89-7 ]

* 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 [ 628-89-7 ]

[ 628-89-7 ] Synthesis Path-Downstream 1~15

1
[ 628-89-7 ]
[ 14869-41-1 ]

Yield	Reaction Conditions	Operation in experiment
72%		150 ml dichloromethane, 60 ml tap water, 30.0 ml 2-(2-chloroethoxy)ethanol (XI), 28.52g sodium hydrogencarbonate, and Q.22g TEMPO catalyst are measured to a sulfonating flask equipped with condenser, thermometer, dropping funnel. Then at roo temperature 240.0 ml solution of 55.62g calcium-hypochlorite in tap water is added from the dropping funnel. The mixture is stirred for a further half an hour, then 1.34g sodium metabisulfite is added to the reaction mixture, the two phases are separated in a separation funnel, then the aqueous phase is washed with 2x10 ml dichloromethane. Then the aqueous phase is acidified to pH=T-2 with 34% hydrochloric acid solution. The obtained aqueous solution is extracted with 5x50 ml methyl isobutyl ketone. The combined organic extract is washed with 1x20 ml saturated salt solution, then at a reduced pressure evaporated to constant mass. (0073) The mass of the obtained pale yellow oil : 28.4g, yield 72%.
19.3%		Ethyleneglycol mono 2-chloroethyl ether (10 g, 0.08 mol) is added to an aqueous 30% hydrogen peroxide solution (22.8 g, 0.2 mol) and thereto are added sodium tungustate dihydrate (0.53 g, 1.6 mmol) and trioctylmethylammonium sulfate (0.75 g, 1.6 mmol). The mixture is stirred at 90C for 4 hours. After adding aqueous sodium thiosulfate solution, the mixture is extracted with ethyl acetate (50 mL). The organic layers are combined, washed, dried and concentrated to give oily residue (9 g). The residue is diluted with diethyl ether, and the insoluble materials are removed by filtration. The filtrate is partitioned by adding aqueous sodium bicarbonate. The aqueous layer is washed with diethyl ether and acidified with dilute hydrochloric acid, followed by extraction with ethyl acetate. The organic layers are combined, dried, and concentrated to give 2-chloroethoxyacetic acid (2.14 g, crude, 19.3%) as oily residue. IR: nu = 3410, 1727, 1123, 1044 cm-1
	With chromium(VI) oxide; sulfuric acid; In dichloromethane; water; at 0℃; for 0.5h;	Scheme C; <n="42"/>Step 1 : 2-(2-Chloroethoxy)acetic Acid (c-2); oHO ^^ ^^ ClTo concentrated H2SO4 (6 ml_) was added CrO3 ( 4 g, 40.1 mmol). To this mixture ice water (15 mL), was added dropwise. Once all the material was dissolved, the solution was added dropwise to 5 g of silica gel while stirring. To the adsorbed Jones's reagent, 50 mL of DCM were added and the mixture was cooled to 0 0C. A solution of the alcohol (1.00 g, 8.03 mmol), was added dropwise and stirred for 30 min. The reaction was filtered and the silica cake was washed with DCM (100 mL). The solvent was removed and the residue was fractioned between ether (3 x 20 mL), and 10 % aqueous K2CO3 (3 x 50 mL). The organic layer was discarded and the aqueous layer was taken to pH=1 with aqueous 3 N HCI. The aqueous layer was saturated with Na2SO4 and extracted with MeCN. The organic layer was concentrated and the residue dissolved in 50 mL of DCM. The solution was dried over Na2SO4 and concentrated to give 0.8 g of a colorless oil, which was used without further purification. 1H NMR (400 MHz, DMSO-c/6): delta 3.73 (s, 4 H), 4.07 (s, 2 H), 12.72 (br s., 1 H).

References: [1]Tetrahedron Letters,1996,vol. 37,p. 4837 - 4840.
[2]Heterocycles,2007,vol. 74,p. 437 - 445.
[3]Patent: WO2019/138362,2019,A1 .Location in patent: Page/Page column 9-10.
[4]Organic and Biomolecular Chemistry,2016,vol. 14,p. 3950 - 3955.
[5]Patent: EP1640373,2006,A1 .Location in patent: Page/Page column 21.
[6]Patent: WO2008/75152,2008,A1 .Location in patent: Page/Page column 40-41.

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