[ CAS No. 36961-64-5 ] {[proInfo.proName]}

Name: 36961-64-5|2-(2-Chloroethoxy)acetamide|98%
Brand: Ambeed
SKU: A100672
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3d Animation Molecule Structure of 36961-64-5

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Quality Control of [ 36961-64-5 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 36961-64-5 ]

SDS Specification

Alternatived Products of [ 36961-64-5 ]

Product Details of [ 36961-64-5 ]

CAS No. :	36961-64-5	MDL No. :	MFCD00800223
Formula :	C₄H₈ClNO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KQHRCXCLILUNBX-UHFFFAOYSA-N
M.W :	137.57	Pubchem ID :	11018931
Synonyms :

Calculated chemistry of [ 36961-64-5 ]

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	30.13
TPSA :	52.32 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.94
Log Po/w (XLOGP3) :	-0.39
Log Po/w (WLOGP) :	-0.27
Log Po/w (MLOGP) :	-0.39
Log Po/w (SILICOS-IT) :	0.25
Consensus Log Po/w :	0.03

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.18
Solubility :	90.2 mg/ml ; 0.656 mol/l
Class :	Very soluble
Log S (Ali) :	-0.25
Solubility :	78.2 mg/ml ; 0.569 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.01
Solubility :	13.4 mg/ml ; 0.0975 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.92

Safety of [ 36961-64-5 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 36961-64-5 ]

* 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 [ 36961-64-5 ]
Downstream synthetic route of [ 36961-64-5 ]

[ 36961-64-5 ] Synthesis Path-Upstream 1~1

1
[ 123-85-3 ]
[ 36961-64-5 ]

Yield	Reaction Conditions	Operation in experiment
91%	With pyridine; thionyl chloride In chloroform; water	(b) N-[3-(4-homoisotwistyl)]-2-(2-chloroethoxy)acetamide To a mixture of 535 mg of N-[3-(4-homoisotwistyl)]-2-(2-hydroxyethoxy)acetamide and 3 ml of chloroform were added dropwise 300 mg of thionyl chloride in 1 ml of chloroform with stirring over a period of 5 minutes at a temperature below 5° C. The mixture was stirred for one hour below 10° C., and for 15 hours at room temperature. After completion of the reaction, the mixture was cooled and made just weakly acid with 0.6 g of pyridine below 10° C. To this solution were added 15 ml of chloroform and 15 ml of water and the mixture was stirred and then separated. The chloroform layer was washed with water, dried (Na₂ SO₄) and the solvent was removed to give 0.52 g of brown liquid, Yield 91percent. IR ν(liquid cm^-1): 3390 (NH), 1675, 1520 (NHCOCH₂ --)

Reference： [1] Patent: US4318925, 1982, A,

[ 36961-64-5 ] Synthesis Path-Downstream 1~22

1
[ 36961-64-5 ]
(+)-1-<(4-chlorophenyl)phenylmethyl>piperazine [ No CAS ]
(+)-2-(2-<4-<(4-chlorophenyl)phenylmethyl>-1-piperazinyl>ethoxy)acetamide [ No CAS ]

Reference： [1]Synthesis,1995,p. 766 - 768

2
[ 36961-64-5 ]
(-)-1-<(4-chlorophenyl)phenylmethyl>piperazine [ No CAS ]
(-)-2-(2-<4-<(4-chlorophenyl)phenylmethyl>-1-piperazinyl>ethoxy)acetamide [ No CAS ]

Reference： [1]Synthesis,1995,p. 766 - 768

4
[ 120-43-4 ]
[ 36961-64-5 ]
ethyl (2-carbamoylmethoxyethyl)piperazine-1-carboxylate [ No CAS ]