[ CAS No. 874285-19-5 ]

Name: 874285-19-5|1-(Bromomethyl)-2-chloro-3-fluorobenzene|98%
Brand: Ambeed
SKU: A119620
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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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Quality Control of [ 874285-19-5 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 874285-19-5 ]

SDS Specification

Alternatived Products of [ 874285-19-5 ]

Product Details of [ 874285-19-5 ]

CAS No. :	874285-19-5	MDL No. :	MFCD09038462
Formula :	C₇H₅BrClF	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AQQPRCFCKCXWGZ-UHFFFAOYSA-N
M.W :	223.47	Pubchem ID :	44782644
Synonyms :

Calculated chemistry of [ 874285-19-5 ]

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.25
TPSA :	0.0 Å²

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.28
Log Po/w (XLOGP3) :	3.21
Log Po/w (WLOGP) :	3.64
Log Po/w (MLOGP) :	4.1
Log Po/w (SILICOS-IT) :	3.89
Consensus Log Po/w :	3.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.63
Solubility :	0.0529 mg/ml ; 0.000237 mol/l
Class :	Soluble
Log S (Ali) :	-2.88
Solubility :	0.293 mg/ml ; 0.00131 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.56
Solubility :	0.0062 mg/ml ; 0.0000277 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.68

Safety of [ 874285-19-5 ]

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P260-P270-P271-P264-P280-P362+P364-P303+P361+P353-P301+P330+P331-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P405	UN#:	3261
Hazard Statements:	H302+H312+H332-H314	Packing Group:	Ⅱ
GHS Pictogram:

Application In Synthesis of [ 874285-19-5 ]

* 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.

Upstream synthesis route of [ 874285-19-5 ]
Downstream synthetic route of [ 874285-19-5 ]

[ 874285-19-5 ] Synthesis Path-Upstream 1~2

1
[ 96516-32-4 ]
[ 874285-19-5 ]

Reference： [1] Journal of Medicinal Chemistry, 2009, vol. 52, # 15, p. 4869 - 4882
[2] ACS Medicinal Chemistry Letters, 2016, vol. 7, # 12, p. 1207 - 1212

2
[ 102940-86-3 ]
[ 874285-19-5 ]

Reference： [1] ACS Medicinal Chemistry Letters, 2016, vol. 7, # 12, p. 1207 - 1212

[ 874285-19-5 ] Synthesis Path-Downstream 1~21

1
[ 96516-32-4 ]
[ 874285-19-5 ]

Reference： [1]Journal of Medicinal Chemistry,2009,vol. 52,p. 4869 - 4882
[2]ACS Medicinal Chemistry Letters,2016,vol. 7,p. 1207 - 1212

2
[ 73260-12-5 ]
[ 874285-19-5 ]
[ 1240660-10-9 ]

Reference： [1]Bioorganic and Medicinal Chemistry,2010,vol. 18,p. 5510 - 5518

Yield	Reaction Conditions	Operation in experiment
28%	With 1,8-diazabicyclo[5.4.0]undec-7-ene; In N,N-dimethyl-formamide; at 20℃;	General procedure: A mixture of the portion of above residue (41.0 mumol), iodoethane (6.63 muL, 82.0 mmol) and DBU (12.4 muL, 82.0 mumol) in DMF (250 muL) was stirred at the room temperature overnight. The reaction mixture was directly purified by preparative HPLC (column: Gemini 5 um C18 110A 75*30 mm. mobile phase: water (0.05% Et3N): acetonitrile 60:40% to 5:95%. WL: 300 nm Flow: 30 mL/min.) to afford the title compound as white solid (4.2 mg, 33%). MS (m/e): 311.3 (MH+).

4
[ 874285-19-5 ]
C₁₆H₂₅NO₅S [ No CAS ]
C₂₃H₂₉ClFNO₅S [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
96.1%	With caesium carbonate; In N,N-dimethyl-formamide; at 20℃; for 3.41667h;	Third Step (0812) Compound (2) (500 mg, 1.46 mmol) was dissolved in DMF (5.00 mL), and cesium carbonate (949 mg, 2.91 mmol) and <strong>[874285-19-5]1-bromomethyl-2-chloro-3-fluorobenzene</strong> (411 mg, 1.75 mmol) were added thereto, and the mixture was stirred at room temperature for 2 hours 25 minutes. The mixture was poured into a solution of ice water and 2mol/L aqueous solution of hydrochloric acid and the mixture was extracted with ethyl acetate. The obtained organic layer was washed with a saturated aqueous solution of sodium hydrogen carbonate and brine, dried over anhydrous sodium sulfate, and concentrated under reduced pressure. The residue was purified by silica gel column chromatography (hexane-ethyl acetate) to obtain Compound(3) (680 mg, 96.1%) as a white foam. MS(ESI) m/z:530.2 [M + HCOO]-

Reference： [1]Patent: EP2952503,2015,A1 .Location in patent: Paragraph 0812

5
[ 102940-86-3 ]
[ 874285-19-5 ]

Reference： [1]ACS Medicinal Chemistry Letters,2016,vol. 7,p. 1207 - 1212

6
[ 773837-37-9 ]
[ 874285-19-5 ]
2-(2-chloro-3-fluorophenyl)acetonitrile [ No CAS ]

Reference： [1]ACS Medicinal Chemistry Letters,2016,vol. 7,p. 1207 - 1212

7
[ 874285-19-5 ]
((2S)-2-(aminomethyl)-2-(2-chloro-3-fluorophenyl)cyclopropyl)methanol [ No CAS ]

Reference： [1]Patent: EP3564231,2019,A1

8
[ 874285-19-5 ]
methyl (1S,5R,E)-1-(2-chloro-3-fluorophenyl)-N-(6-methoxypyridin-3-yl)-3-azabicyclo[3.1.0]hexane-3-carbimidothioate [ No CAS ]

Reference： [1]Patent: EP3564231,2019,A1

9
[ 874285-19-5 ]
(1S,5R)-1-(2-chloro-3-fluorophenyl)-3-(5-(methoxymethyl)-4-(6-methoxypyridin-3-yl)-4H-1,2,4-triazol-3-yl)-3-azabicyclo[3.1.0]hexane [ No CAS ]

Reference： [1]Patent: EP3564231,2019,A1

10
[ 874285-19-5 ]
(1S,5R)-1-(2-chloro-3-fluorophenyl)-N-(6-methoxypyridin-3-yl)-3-azabicyclo[3.1.0]hexane-3-carbothioamide [ No CAS ]

Reference： [1]Patent: EP3564231,2019,A1

11
[ 874285-19-5 ]
(1S,5R)-1-(2-chloro-3-fluorophenyl)-3-azabicyclo[3.1.0]hexane [ No CAS ]

Reference： [1]Patent: EP3564231,2019,A1

12
[ 7677-24-9 ]
[ 874285-19-5 ]
2-(2-chloro-3-fluorophenyl)acetonitrile [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
65.9%	In acetonitrile; at 20 - 30℃; for 15h;Cooling with ice; Inert atmosphere;	2-Chloro-3-fluorobenzyl bromide 4a (1.0 g, 4.47 mmol) was added to 10 mL of acetonitrile. The reaction solutionwas cooled in an ice bath, and added with trimethylcyanosilane 4b (532 mg, 5.37 mmol). After completion of the addition,the ice bath was removed. The reaction solution was naturally warmed up to room temperature, and stirred for 15 hours.The reaction solution was concentrated under reduced pressure, and the resulting residue was purified by silica gelcolumn chromatography with elution system B to obtain the title product 4c (500 mg), yield: 65.9%.MS m/z (ESI): 170.2 [M+1].

Reference： [1]Patent: EP3564231,2019,A1 .Location in patent: Paragraph 0107; 0114; 0133-0134

13
[ 874285-19-5 ]
(+/-)-5-[(6-bromo-3-methyl-2-phenylquinolin-4-yl)carbonyl]amino}-4-(2-chloro-3-fluorophenyl)pentanoic acid [ No CAS ]