[ CAS No. 318685-01-7 ] {[proInfo.proName]}

Name: 318685-01-7|Ethyl 4-chloro-6,7-difluoroquinoline-3-carboxylate|98%
Brand: Ambeed
SKU: A286333
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3d Animation Molecule Structure of 318685-01-7

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Quality Control of [ 318685-01-7 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 318685-01-7 ]

SDS Specification

Alternatived Products of [ 318685-01-7 ]

Product Details of [ 318685-01-7 ]

CAS No. :	318685-01-7	MDL No. :	MFCD06014061
Formula :	C₁₂H₈ClF₂NO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NQGTXOOKGUUMFE-UHFFFAOYSA-N
M.W :	271.65	Pubchem ID :	1511944
Synonyms :

Calculated chemistry of [ 318685-01-7 ]

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.17
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	62.76
TPSA :	39.19 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.6
Log Po/w (XLOGP3) :	3.24
Log Po/w (WLOGP) :	4.18
Log Po/w (MLOGP) :	3.25
Log Po/w (SILICOS-IT) :	4.13
Consensus Log Po/w :	3.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.78
Solubility :	0.0452 mg/ml ; 0.000167 mol/l
Class :	Soluble
Log S (Ali) :	-3.74
Solubility :	0.0499 mg/ml ; 0.000184 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.36
Solubility :	0.00119 mg/ml ; 0.0000044 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.09

Safety of [ 318685-01-7 ]

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 [ 318685-01-7 ]

* 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 [ 318685-01-7 ]

[ 318685-01-7 ] Synthesis Path-Downstream 1~23

1
[ 318685-01-7 ]
6,7-difluoroquinoline-3-carboxylic acid ethyl ester [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In diethyl ether; ethanol; water; palladium; triethylamine;	A solution of 52.9 g of <strong>[318685-01-7]ethyl 4-chloro-6,7-difluoroquinoline-3-carboxylate</strong> in 750 cm3 of ethanol, in the presence of 19.7 g of triethylamine, was hydrogenated at atmospheric pressure, at a temperature in the region of 20 C., for 1 hour in the presence of 3 g of 5% palladium on carbon (type D). After removing the catalyst by filtration at high temperature, being concentrated to dryness under reduced pressure (5.2 kPa) at about 50 C., the residue was taken up, with stirring, in 1.2 liters of water, dewatered, and washed 3 times with 200 cm3 of water. It was dissolved in 1 liter of diethyl ether; the ethereal extracts were washed twice with 100 cm3 of water and were dried over sodium sulphate. After filtration and concentration under reduced pressure (5.2 kPa), the compound obtained was recrystallized from 600 cm3 of diisopropyl ether. 42.8 g of ethyl 6,7-difluoroquinoline-3-carboxylate was obtained in the form of white crystals, which melted at 135 C. Ethyl 4-chloro-6,7-difluoroquinoline-3-carboxylate was prepared in the following manner:

Reference： [1]Patent: US2002/137741,2002,A1

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[ 318685-01-7 ]
[ 75681-13-9 ]
[ 1092482-69-3 ]