[ CAS No. 1214344-25-8 ] {[proInfo.proName]}

Name: 1214344-25-8|1-(Chloromethyl)-3-fluoro-5-nitrobenzene|95%
Brand: Ambeed
SKU: A243191
Price: 29.0 USD
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Excepted Quantity	USD 0.00
Limited Quantity	USD 15-60
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Inaccessible (Haz class 6.1), International	USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic	USD 100+
Accessible (Haz class 3, 4, 5 or 8), International	USD 200+

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3d Animation Molecule Structure of 1214344-25-8

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Quality Control of [ 1214344-25-8 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1214344-25-8 ]

SDS Specification

Alternatived Products of [ 1214344-25-8 ]

Product Details of [ 1214344-25-8 ]

CAS No. :	1214344-25-8	MDL No. :	MFCD13185626
Formula :	C₇H₅ClFNO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RYCSPDIZWBMOTJ-UHFFFAOYSA-N
M.W :	189.57	Pubchem ID :	56924386
Synonyms :

Calculated chemistry of [ 1214344-25-8 ]

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.98
TPSA :	45.82 Å²

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) :	-5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.6
Log Po/w (XLOGP3) :	2.24
Log Po/w (WLOGP) :	2.74
Log Po/w (MLOGP) :	2.77
Log Po/w (SILICOS-IT) :	1.07
Consensus Log Po/w :	2.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.66
Solubility :	0.41 mg/ml ; 0.00216 mol/l
Class :	Soluble
Log S (Ali) :	-2.84
Solubility :	0.275 mg/ml ; 0.00145 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.08
Solubility :	0.158 mg/ml ; 0.000832 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.01

Safety of [ 1214344-25-8 ]

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P280-P301+P310+P330+P331-P303+P361+P353+P310-P304+P340+P310-P305+P351+P338+P310-P363-P405-P501	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 1214344-25-8 ]

* 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 [ 1214344-25-8 ]

[ 1214344-25-8 ] Synthesis Path-Downstream 1~17

1
[ 1214344-25-8 ]
[ 5188-07-8 ]
[ 1403988-53-3 ]

Yield	Reaction Conditions	Operation in experiment
	In ethanol; at 0 - 20℃; for 23h;	Sodium methanethiolate (1.22 g; 17.4 mmol) was added in three portions to a stirred solution of 1- (chloromethyl)-3-fluoro-5-nitrobenzene (3.00 g; 15.8 mmol, HE Chemical) in ethanol (33 ml) at 0C. The ice bath was removed and the batch was stirred at room temperature for 18 hours. Further sodium methanethiolate (0.33 g; 4.7 mmol) was added and the batch was stirred for 5 additional hours at room temperature. The batch was diluted with brine and extracted with ethyl acetate (2x). The combined organic phases were washed with water, dried (sodium sulfate), filtered and concentrated to give the desired product (3.4 g) that was used without further purification.¾ NMR (400MHz, CDC13, 300K) delta = 8.00 (m, 1H), 7.81 (m, 1H), 7.42 (m, 1H), 3.74 (s, 2H), 2.02 (s, 3H).
3.4 g	In ethanol; at 0 - 20℃; for 23h;	Sodium methanethiolate (1.22 g; 17.4 mmol) was added in three portions to a stirred solution of 1- (chloromethyl)-3-fluoro-5-nitrobenzene (3.00 g; 15.8 mmol, HE Chemical) in ethanol (33 mL) at 0C. The ice bath was removed and the batch was stirred at room temperature for 18 hours. Further sodium methanethiolate (0.33 g; 4.7 mmol) was added and the batch was stirred for 5 additional hours at room temperature. The batch was diluted with brine and extracted with ethyl acetate (2x). The combined organic phases were washed with water, dried (sodium sulfate), filtered and concentrated to give the desired product (3.4 g) that was used without further purification.? NMR (400MHz, CDCb, 300K) ? = 8.00 (m, 1H), 7.81 (m, 1H), 7.42 (m, 1H), 3.74 (s, 2H), 2.02 (s, 3H).
	In ethanol; at 0 - 20℃; for 23h;	Preparation of Intermediate 10.1: l-Fluoro-3-[(methylsulfanyl)methyl]-5-nitrobenzene Sodium methanethiolate (1.22 g; 17.4 mmol) was added in three portions to a stirred solution of 1- (chloromethyl)-3-fluoro-5-nitrobenzene (3.00 g; 15.8 mmol, HE Chemical Co., Ltd.) in ethanol (33 ml) at 0C. The ice bath was removed and the batch was stirred at room temperature for 18 hours. Further sodium methanethiolate (0.33 g; 4.7 mmol) was added and the batch was stirred for 5 additional hours at room temperature. The batch was diluted with brine and extracted with ethyl acetate (2x). The combined organic layers were washed with water, dried (sodium sulfate), filtered and concentrated to give the desired product (3.4 g) that was used without further purification. NMR (400MHz, CDC13, 300K) delta = 8.00 (m, 1H), 7.81 (m, 1H), 7.42 (m, 1H), 3.74 (s, 2H), 2.02 (s, 3H).

	In ethanol; at 0 - 20℃; for 20h;	Sodium methanethiolate (5.2 g; 73.8 mmol) was added in three portions to a stirred solution of 1- (chloromethyl)-3-fluoro-5-nitrobenzene (10.0 g; 52.8 mmol; CAS-RN: 1214344-25-8; Hansa Fine Chemicals) in ethanol (108 mL) at 0C. The cold bath was removed and the batch was stirred at room temperature for 20 hours. The batch was diluted with saturated aqueous sodium chloride solution and extracted two times with ethyl acetate. The combined organic phases were washed with water, dried (sodium sulfate), filtered and concentrated to give the desired product (10.3 g) that was used without further purification. (0610) NMR (400MHz, CDCL, 300K) delta = 8.00 (m, 1H), 7.82 (m, 1H), 7.42 (m, 1H), 3.74 (s, 2H), 2.03 (s, 3H).
	In ethanol; at -15 - 20℃; for 23h;	Preparation of Intermediate 3.1: l-Fl methyl]-5-nitrobenzene Sodium methanethiolate (1.22 g; 17.4 mmol) was added in three portions to a stirred solution of 1- (chloromethyl)-3-fluoro-5-nitrobenzene (3.00 g; 15.8 mmol, HE Chemical) in ethanol (33 mL) at 0C. The ice bath was removed and the batch was stirred at room temperature for 18 hours. Further sodium methanethiolate (0.33 g; 4.7 mmol) was added and the batch was stirred for additional 5 hours at room temperature. The batch was diluted with brine and extracted twice with ethyl acetate. The combined organic layers were washed with water, dried (sodium sulfate), filtered and concentrated to give the desired product (3.4 g) which was used without further purification. NMR (400MHz, CDC13) delta = 8.00 (m, 1H), 7.81 (m, 1H), 7.42 (m, 1H), 3.74 (s, 2H), 2.02 (s, 3H).

Reference： [1]Patent: WO2012/143399,2012,A1 .Location in patent: Page/Page column 81; 82
[2]Patent: WO2013/37896,2013,A1 .Location in patent: Page/Page column 78-79
[3]Patent: WO2014/60376,2014,A1 .Location in patent: Page/Page column 72
[4]Patent: WO2015/150273,2015,A1 .Location in patent: Page/Page column 81
[5]Patent: WO2016/59011,2016,A1 .Location in patent: Page/Page column 58

2
[ 1214344-25-8 ]
[ 1219825-33-8 ]

Reference： [1]Patent: WO2012/143399,2012,A1
[2]Patent: WO2013/37896,2013,A1
[3]Patent: WO2016/59011,2016,A1

3
[ 1214344-25-8 ]
[ 1219825-07-6 ]

Reference： [1]Patent: WO2012/143399,2012,A1
[2]Patent: WO2013/37896,2013,A1
[3]Patent: WO2014/60376,2014,A1
[4]Patent: WO2016/59011,2016,A1

4
[ 1214344-25-8 ]
[ 1403988-54-4 ]

Reference： [1]Patent: WO2012/143399,2012,A1

5
[ 1214344-25-8 ]
[ 1415249-99-8 ]