[ CAS No. 171850-29-6 ] {[proInfo.proName]}

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2D 3D

Structure of 171850-29-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 171850-29-6 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 171850-29-6 ]

SDS Specification

Alternatived Products of [ 171850-29-6 ]

Product Details of [ 171850-29-6 ]

CAS No. :	171850-29-6	MDL No. :	MFCD00219834
Formula :	C₉H₅Cl₂NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GESHSYASHHORJB-UHFFFAOYSA-N
M.W :	214.05	Pubchem ID :	2736001
Synonyms :

Calculated chemistry of [ 171850-29-6 ] Expand+

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	53.79
TPSA :	33.12 ?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) :	-5.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.14
Log Po/w (XLOGP3) :	2.68
Log Po/w (WLOGP) :	3.25
Log Po/w (MLOGP) :	2.32
Log Po/w (SILICOS-IT) :	3.21
Consensus Log Po/w :	2.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.42
Solubility :	0.0805 mg/ml ; 0.000376 mol/l
Class :	Soluble
Log S (Ali) :	-3.03
Solubility :	0.201 mg/ml ; 0.000938 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.37
Solubility :	0.00924 mg/ml ; 0.0000432 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.56

Safety of [ 171850-29-6 ]

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

Application In Synthesis of [ 171850-29-6 ]

* 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 [ 171850-29-6 ]

[ 171850-29-6 ] Synthesis Path-Downstream 1~15

1
[ 171850-29-6 ]
[ 23834-01-7 ]

Yield	Reaction Conditions	Operation in experiment
90%	With trichlorophosphate; In 1,2-dichloro-ethane; at 18 - 25℃;	Step 5. Add 126g of <strong>[171850-29-6]5,7-dichloro-4-hydroxyquinoline</strong> and 300g of dichloroethane to a 500mL four-necked bottle.Open the jacket to cool the water, cool down to 18 C, then add 153 g of phosphorus oxychloride at a rate of 76.5 g / h below 25 C. After the addition is completed, adjust the pH with a 30% sodium hydroxide solution at 0 C. Up to 7, followed by a rotation speed of 95 rpm at 2.5 C /Stir for 1 hour in a minute, then let stand for 10 minutes to cause delamination. Add the lower layer of material to 100 g of water, recover the dichloroethane at atmospheric pressure, precipitate the precipitate in water, and dry the precipitate at 70 C for 3 hours to obtain 4 , 5,7-trichloroquinoline. Wherein the weight of 4,5,7-trichloroquinoline is 122 g, the yield is 90%; the formula of <strong>[171850-29-6]5,7-dichloro-4-hydroxyquinoline</strong> chlorination to obtain 4,5,7-trichloroquinoline is as follows (5) is shown.

Reference： [1]Journal of the American Chemical Society,2001,vol. 123,p. 6801 - 6808
[2]Organic Process Research and Development,2002,vol. 6,p. 242 - 245
[3]Patent: CN108689927,2018,A .Location in patent: Paragraph 0061-0062; 0071-0072; 0077-0078; 0083; 0085-0086
[4]Journal of the American Chemical Society,1946,vol. 68,p. 1244

2
[ 131123-76-7 ]
[ 171850-29-6 ]

Reference： [1]Journal of the American Chemical Society,1946,vol. 68,p. 1244

3
[ 67-56-1 ]
[ 171850-29-6 ]
[ 203261-25-0 ]