[ CAS No. 18706-39-3 ] {[proInfo.proName]}

Name: 18706-39-3|2-(Trifluoromethyl)quinoline-4-carboxylicacid|95%
Brand: Ambeed
SKU: A408178
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2D 3D

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Quality Control of [ 18706-39-3 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 18706-39-3 ]

SDS Specification

Alternatived Products of [ 18706-39-3 ]

Product Details of [ 18706-39-3 ]

CAS No. :	18706-39-3	MDL No. :	MFCD00835356
Formula :	C₁₁H₆F₃NO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BHRSRGUVJGTOBA-UHFFFAOYSA-N
M.W :	241.17	Pubchem ID :	9547712
Synonyms :

Calculated chemistry of [ 18706-39-3 ]

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.09
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	53.7
TPSA :	50.19 Å²

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) :	-5.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.74
Log Po/w (XLOGP3) :	2.64
Log Po/w (WLOGP) :	4.1
Log Po/w (MLOGP) :	1.21
Log Po/w (SILICOS-IT) :	2.81
Consensus Log Po/w :	2.5

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.3
Solubility :	0.12 mg/ml ; 0.000499 mol/l
Class :	Soluble
Log S (Ali) :	-3.34
Solubility :	0.109 mg/ml ; 0.000452 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.97
Solubility :	0.026 mg/ml ; 0.000108 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.63

Safety of [ 18706-39-3 ]

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 [ 18706-39-3 ]

* 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 [ 18706-39-3 ]
Downstream synthetic route of [ 18706-39-3 ]

[ 18706-39-3 ] Synthesis Path-Upstream 1~10

1
[ 587886-05-3 ]
[ 18706-39-3 ]

Reference： [1] European Journal of Organic Chemistry, 2003, # 8, p. 1576 - 1588

2
[ 124-38-9 ]
[ 18706-25-7 ]
[ 18706-39-3 ]

Reference： [1] European Journal of Organic Chemistry, 2003, # 8, p. 1559 - 1568
[2] European Journal of Organic Chemistry, 2003, # 8, p. 1576 - 1588

3
[ 421-50-1 ]
[ 91-56-5 ]
[ 18706-39-3 ]

Reference： [1] Patent: US4267333, 1981, A,

4
[ 421-50-1 ]
[ 124-38-9 ]
[ 7631-35-8 ]
[ 18706-39-3 ]

Reference： [1] Patent: US4267333, 1981, A,

5
[ 83842-55-1 ]
[ 18706-39-3 ]

Reference： [1] European Journal of Organic Chemistry, 2003, # 8, p. 1576 - 1588

6
[ 615-36-1 ]
[ 18706-39-3 ]

Reference： [1] European Journal of Organic Chemistry, 2003, # 8, p. 1576 - 1588

7
[ 587885-87-8 ]
[ 18706-39-3 ]

Reference： [1] European Journal of Organic Chemistry, 2003, # 8, p. 1576 - 1588

8
[ 587885-93-6 ]
[ 18706-39-3 ]

Reference： [1] European Journal of Organic Chemistry, 2003, # 8, p. 1576 - 1588

9
[ 587885-97-0 ]
[ 18706-39-3 ]

Reference： [1] European Journal of Organic Chemistry, 2003, # 8, p. 1576 - 1588

10
[ 347-42-2 ]
[ 124-38-9 ]
[ 18706-39-3 ]

Reference： [1] European Journal of Organic Chemistry, 2003, # 8, p. 1569 - 1575

[ 18706-39-3 ] Synthesis Path-Downstream 1~18

Yield	Reaction Conditions	Operation in experiment
92%	With sodium acetate; acetic acid; potassium hydroxide; In water; at 10 - 120℃; for 2h;pH Ca.5;Microwave irradiation; Sealed tube;	General procedure: Intermediate 1 A6-bromo-2-(trifluoromethyl)quinoline-4-carboxylic acid 300 mg (1.33 mmol) of 5-bromo-1 H-indole-2,3-dione was suspended in 3 mL water in a microwave vial. 82 mg ( 1.46 mmol) potassium hydroxide, 152 muL (2.65 mmol) acetic acid and 152 mg (1.86 mmol) sodium acetate were added so that the pH was around 5. The solution was cooled to 10 C and 238 muL (2.65 mmol) 1 ,1,1 -trifluoroacetone was added rapidly, the microwave vial was sealed and heated in the microwave for 2 h at 120 C. The reaction was stopped by the addition of 10% aqueous hydrochloric acid solution and the resulting precipitate was isolated by filtration, washed with water and dried in a vacuum drying cabinet at 50 C overnight to obtain 409 mg (1.28 mmol, 96%) of the desired title compound .1 H NMR (300 MHz, DMSO d6): delta (ppm) = 8.14 (dd, 1 H), 8.21 (d, 1 H), 8.32 (s, 1 H), 9.09 (d, 1 H), 14.50 (br. s. , 1 H).

3
[ 289-95-2 ]
[ 18706-39-3 ]
pyrimidin-5-yl[2-(trifluoromethyl)quinolin-4-yl]methanone [ No CAS ]

Reference： [1]South African Journal of Chemistry,2000,vol. 53,p. 100 - 103

4
[ 18706-39-3 ]
[ 45878-90-8 ]
8-trifluoromethylquinoline-4-(N⁴-ethyl-5-nitroimidazolo)-methylene ketone [ No CAS ]

Reference： [1]South African Journal of Chemistry,2000,vol. 53,p. 100 - 103

5
[ 347-42-2 ]
[ 124-38-9 ]
[ 18706-39-3 ]
2-trifluoromethyl-8-quinolinecarboxylic acid [ No CAS ]
2-trifluoromethyl-3-quinolinecarboxylic acid [ No CAS ]

Reference： [1]European Journal of Organic Chemistry,2003,p. 1569 - 1575

6
[ 124-38-9 ]
[ 18706-25-7 ]
[ 18706-39-3 ]

Reference： [1]European Journal of Organic Chemistry,2003,p. 1559 - 1568

7
[ 587886-05-3 ]
[ 18706-39-3 ]