[ CAS No. 234082-35-0 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}

Cat. No.: {[proInfo.prAm]}

2D 3D

Structure of 234082-35-0 * Storage: {[proInfo.prStorage]}

Purity	Size	Price	VIP Price	USA Stock *0-1 Day	Global Stock *5-7 Days	Quantity
{[ item.p_purity ]}	{[ item.pr_size ]}	Inquiry	{[ getRatePrice(item.pr_usd, 1,1,item.pr_is_large_size_no_price) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,1,item.pr_is_large_size_no_price) ]}	{[ getRatePrice(item.pr_usd, 1,1,item.pr_is_large_size_no_price) ]}	Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate,item.pr_is_large_size_no_price) ]} {[ getRatePrice(item.pr_usd,1,item.mem_rate,item.pr_is_large_size_no_price) ]}	{[ item.pr_usastock ]}		{[ item.pr_chinastock ]}	{[ item.pr_remark ]}	Login		Inquiry

Please Login or Create an Account to: See VIP prices and availability

Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Search after Editing

* Storage: {[proInfo.prStorage]}

* Shipping: {[proInfo.prShipping]}

For Research Only 120K+ Compounds Competitive Price 1-2 Day Shipping

Quality Control of [ 234082-35-0 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 234082-35-0 ]

SDS Specification

Alternatived Products of [ 234082-35-0 ]

Product Details of [ 234082-35-0 ]

CAS No. :	234082-35-0	MDL No. :	MFCD06203675
Formula :	C₈H₆ClFO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RUTYNTBIMOCJMW-UHFFFAOYSA-N
M.W :	188.58	Pubchem ID :	17733354
Synonyms :

Calculated chemistry of [ 234082-35-0 ] Expand+

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	42.69
TPSA :	26.3 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.23
Log Po/w (XLOGP3) :	2.59
Log Po/w (WLOGP) :	2.69
Log Po/w (MLOGP) :	2.94
Log Po/w (SILICOS-IT) :	2.75
Consensus Log Po/w :	2.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.88
Solubility :	0.249 mg/ml ; 0.00132 mol/l
Class :	Soluble
Log S (Ali) :	-2.79
Solubility :	0.305 mg/ml ; 0.00162 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.37
Solubility :	0.0803 mg/ml ; 0.000426 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.6

Safety of [ 234082-35-0 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 234082-35-0 ]

* 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 [ 234082-35-0 ]

[ 234082-35-0 ] Synthesis Path-Downstream 1~11

1
[ 234082-35-0 ]
[ 110-85-0 ]
[ 234082-16-7 ]

Yield	Reaction Conditions	Operation in experiment
	With dimethyl sulfoxide; In water; ethyl acetate;	Methyl 3-chloro-4-(piperazin-1-yl)-benzoate Dimethyl sulfoxide (15 ml) was added to 4.5 g of piperazine to prepare a suspension, and 1.1 g of <strong>[234082-35-0]methyl 3-chloro-4-fluorobenzoate</strong> was added to the suspension. The mixture was heated to 80 C., and was stirred for 5 hr. The mixture was then cooled to room temperature. Ethyl acetate (1,000 ml) and 500 ml of water were added thereto. The organic layer was separated, dried over anhydrous magnesium sulfate, and concentrated under the reduced pressure. The residue was purified by column chromatography on silica gel (development system: methylene chloride-methanol=5:1) to prepare 905 mg of the title compound. Physicochemical Properties of Intermediate 31

Reference： [1]Bioorganic and Medicinal Chemistry,2006,vol. 14,p. 2089 - 2108
[2]Patent: US6451800,2002,B1

2
[ 234082-35-0 ]
[ 5382-16-1 ]
[ 247035-32-1 ]

Yield	Reaction Conditions	Operation in experiment
	With dimethyl sulfoxide; In water; ethyl acetate;	Intermediate 46: Methyl 3-chloro-4-(4-hydroxypiperidin-1-yl)benzoate Dimethyl sulfoxide (10 ml) was added to 2.6 g of 4-hydroxypiperidine to prepare a solution. Methyl 3-chloro-4-fluorobenzoate (6.2 g) was added to the solution. The mixture was stirred at 120 C. for 2 hr. The reaction solution was then cooled to room temperature, and poured into 2,000 ml of water, followed by extraction twice with 1,000 ml of ethyl acetate. The combined organic layer was dried over anhydrous magnesium sulfate, and then concentrated under the reduced pressure to prepare 5.8 g of the title compound. Physicochemical Properties of Intermediate 46

Reference： [1]Bioorganic and Medicinal Chemistry,2006,vol. 14,p. 2109 - 2130
[2]Patent: US6420558,2002,B1

3
[ 234082-35-0 ]
(S)-piperidin-3-amine [ No CAS ]
[ 879009-95-7 ]

Reference： [1]Bioorganic and Medicinal Chemistry,2006,vol. 14,p. 2131 - 2150

4
[ 234082-35-0 ]
[ 247035-35-4 ]