[ CAS No. 694514-19-7 ] {[proInfo.proName]}

Name: 694514-19-7|2-Bromo-5-methoxy-4-(trifluoromethyl)aniline|97%
Brand: Ambeed
SKU: A648008
Price: 62.0 USD
Availability: InStock
Rating: 99 (28 reviews)

,{[proInfo.pro_purity]}

Cat. No.: {[proInfo.prAm]}

DV 2D 3D

3d Animation Molecule Structure of 694514-19-7

Structure of 694514-19-7 * Storage: {[proInfo.prStorage]}

Please Login or Create an Account to: See VIP prices and availability

Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Search after Editing

* Storage: {[proInfo.prStorage]}

* Shipping: {[proInfo.prShipping]}

For Research Only 120K+ Compounds Competitive Price 1-2 Day Shipping

Quality Control of [ 694514-19-7 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 694514-19-7 ]

SDS Specification

Alternatived Products of [ 694514-19-7 ]

Product Details of [ 694514-19-7 ]

CAS No. :	694514-19-7	MDL No. :	MFCD20484368
Formula :	C₈H₇BrF₃NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NUFDHHXRRSOFSF-UHFFFAOYSA-N
M.W :	270.05	Pubchem ID :	68604174
Synonyms :

Calculated chemistry of [ 694514-19-7 ] Expand+

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.04
TPSA :	35.25 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) :	-5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.13
Log Po/w (XLOGP3) :	2.79
Log Po/w (WLOGP) :	4.22
Log Po/w (MLOGP) :	2.93
Log Po/w (SILICOS-IT) :	2.83
Consensus Log Po/w :	2.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.46
Solubility :	0.0943 mg/ml ; 0.000349 mol/l
Class :	Soluble
Log S (Ali) :	-3.19
Solubility :	0.176 mg/ml ; 0.000651 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.9
Solubility :	0.0336 mg/ml ; 0.000124 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.73

Safety of [ 694514-19-7 ]

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

Application In Synthesis of [ 694514-19-7 ]

* 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 [ 694514-19-7 ]

[ 694514-19-7 ] Synthesis Path-Downstream 1~8

1
[ 14925-39-4 ]
[ 694514-19-7 ]
[ 1257832-31-7 ]

Yield	Reaction Conditions	Operation in experiment
		step 4-; A 100 mL round bottom flask fitted with a stir bar and septum was charged with HOAc (50 mL) then 2-bromoacrolein (1.91 g) was added. To the stirred mixture was added dropwise Br2 dropwise until the red color persisted (ca. 720 muL). To this solution was added a solution of 84b (3.48 g) HOAc (15 mL). A thick precipitate formed and stirring was continued at 100 C. for 1 h. The precipitate dissolved to give a clear dark amber solution after 10 min. A second precipitate formed after 30 min. The reaction was cooled to RT and poured into a stirred ice cold solution of 2.0 M aq. NaOH (550 mL). To the mixture was slowly added 2.0 M aq. Na2CO3 [vigorous foaming] until the solution was pH ca. 8 and the resulting solution extracted with DCM (3×250 mL). The combined extracts were washed brine (500 mL), dried (Na2SO4), filtered and concentrated in vacuo to afford a dark resin that was purified by flash chromatography (385 g Supelco VersaPak SiO2 column) and eluted with a DCM/hexane gradient (0 to 100% DCM) over 10 column volumes. LC-MS and TLC analysis indicated the compound was not pure. The product was re-chromatographed (100 g Supelco VersaPak SiO2 column) and eluted with an EtOAc/hexane gradient (0 to 100% EtOAc) over 30 column volumes to afford 938 mg of 86 as an off-white solid.

Reference： [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 1914 - 1931
[2]Patent: US2010/311760,2010,A1 .Location in patent: Page/Page column 42-43

2
[ 106877-20-7 ]
[ 694514-19-7 ]

Yield	Reaction Conditions	Operation in experiment
		step 3-; A 100 mL round bottom flask fitted with a stir bar and septum was charged with 84a (3.01) g and maintained nitrogen atmosphere. To the flask was added anhydrous dioxane (25 mL) and HOAc (7.5 mL). The solution was stirred rapidly in an ice bath and a solution of bromine and dioxane (20 mL, 0.135 g Br2/mL) was added dropwise over 30 min using a syringe pump. A beige precipitate formed and the mixture thickened. The ice bath was removed and the reaction mixture stirred at RT for 1 h. The reaction mixture was poured into a mixture of 1.0 M NaOH (150 mL) and 2.0 M Na2CO3 (150 mL) and extracted with DCM (3×100 mL). The combined extracts were washed sequentially with 0.5 M Na2CO3 (150 mL) and brine (150 mL), dried (Na2SO4), filtered and concentrated in vacuo. The resulting pale yellow liquid slowly solidified and darkened to afford 84b (4.10 g) black crystalline solid.

Reference： [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 1914 - 1931
[2]Patent: US2010/311760,2010,A1 .Location in patent: Page/Page column 42-43

3
[ 5458-84-4 ]
[ 694514-19-7 ]