[ CAS No. 2106-49-2 ] {[proInfo.proName]}

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2D 3D

Structure of 2106-49-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2106-49-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 2106-49-2 ]

SDS Specification

Alternatived Products of [ 2106-49-2 ]

Product Details of [ 2106-49-2 ]

CAS No. :	2106-49-2	MDL No. :	MFCD00069417
Formula :	C₆H₃ClFNO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	175.54	Pubchem ID :	-
Synonyms :

Calculated chemistry of [ 2106-49-2 ] Expand+

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.23
TPSA :	45.82 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.52
Log Po/w (XLOGP3) :	2.52
Log Po/w (WLOGP) :	2.81
Log Po/w (MLOGP) :	1.9
Log Po/w (SILICOS-IT) :	0.77
Consensus Log Po/w :	1.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.85
Solubility :	0.246 mg/ml ; 0.0014 mol/l
Class :	Soluble
Log S (Ali) :	-3.13
Solubility :	0.131 mg/ml ; 0.000744 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.67
Solubility :	0.375 mg/ml ; 0.00214 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.86

Safety of [ 2106-49-2 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 2106-49-2 ]

* 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 [ 2106-49-2 ]

[ 2106-49-2 ] Synthesis Path-Downstream 1~10

1
[ 3209-22-1 ]
[ 2106-49-2 ]

Yield	Reaction Conditions	Operation in experiment
87.6%	With potassium fluoride; at 140 - 150℃; for 3h;	40 into the four-necked flask 5,001,111 (^ (2.081111) 2,3-dichloro-nitrobenzene, heated to 140 (: inputs 112g (1.93mol) KF, dehydration under reduced pressure at 140 ~ 150 C insulation 3h, after completion of the dehydration was heated to 140 C, between 150 ~ 160 C to 6. 6g (0. 06mol) of tetramethylammonium chloride was added to the reactor, after the addition was completed in 165 ± 5 C incubation 8h, the reaction was stopped, after cooling, washed with water, the organic phase to distillation layered distillation, recovering 2,3-dichloro-nitrobenzene 100g, generating 2_-fluoro-3-chloronitrobenzene 240g, content 99.6%, a yield of 87.6%.
	With potassium fluoride; In 5,5-dimethyl-1,3-cyclohexadiene;	a) In a 1-liter flange flask fitted with a distillation bridge and stirrer, 139 g (2.4 mol) of potassium fluoride were introduced at 120 C. into the melt of 576 g (3.0 mol) of 2,3-dichloronitrobenzene. Subsequently, 20 g (0.19 mol) of xylene were added and the reaction suspension was azeotropically dried by application of a vacuum of 60 mbar and heating to 150 C. After the xylene had been distilled off, the distillation bridge was replaced by a reflux condenser, the reaction suspension was heated to 190 C. and stirred for 6 hours at this temperature. Amount of 3-chloro-2-fluoronitrobenzene formed: 0.5 GC area-% after 6 hours.
	With potassium fluoride; tetramethlyammonium chloride;	11. 202 g (1.1 mol) of 2,3-dichloronitrobenzene were reacted with 56 g (1.0 mol) of potassium fluoride and 10 g of tetramethylammonium chloride at 180 C. After 19 h, the conversion was over 70% (GC) with the formation of 3-chloro-2-fluoronitrobenzene.

Reference： [1]Patent: CN102249881,2016,B .Location in patent: Paragraph 0015; 0039-0040
[2]Journal of Medicinal Chemistry,2001,vol. 44,p. 1516 - 1529
[3]Journal of the American Chemical Society,1959,vol. 81,p. 94,95, 97
[4]Patent: US5476976,1995,A
[5]Patent: US5545768,1996,A
[6]Organic Process Research and Development,2021,vol. 25,p. 2338 - 2350

2
[ 2106-49-2 ]
[ 2106-04-9 ]

Reference： [1]Journal of the American Chemical Society,1959,vol. 81,p. 94,95, 97

3
[ 2106-49-2 ]
[ 21887-64-9 ]
(S)-2-tert-Butoxycarbonylamino-5-(2-chloro-6-nitro-phenylamino)-pentanoic acid [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1998,vol. 41,p. 2636 - 2642

4
[ 50917-72-1 ]
[ 2106-49-2 ]
[ 345203-23-8 ]