[ CAS No. 1701-18-4 ] {[proInfo.proName]}

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2D 3D

Structure of 1701-18-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1701-18-4 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1701-18-4 ]

SDS Specification

Alternatived Products of [ 1701-18-4 ]

Product Details of [ 1701-18-4 ]

CAS No. :	1701-18-4	MDL No. :	MFCD00153196
Formula :	C₁₀H₆F₃NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SUNAMHNJYSQUPL-UHFFFAOYSA-N
M.W :	213.16	Pubchem ID :	314576
Synonyms :

Calculated chemistry of [ 1701-18-4 ] Expand+

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.1
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.77
TPSA :	33.12 ?2

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) :	-5.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.78
Log Po/w (XLOGP3) :	3.0
Log Po/w (WLOGP) :	4.11
Log Po/w (MLOGP) :	2.19
Log Po/w (SILICOS-IT) :	2.92
Consensus Log Po/w :	2.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.48
Solubility :	0.0708 mg/ml ; 0.000332 mol/l
Class :	Soluble
Log S (Ali) :	-3.36
Solubility :	0.0931 mg/ml ; 0.000437 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.02
Solubility :	0.0204 mg/ml ; 0.0000957 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.5

Safety of [ 1701-18-4 ]

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

Application In Synthesis of [ 1701-18-4 ]

* 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 [ 1701-18-4 ]

[ 1701-18-4 ] Synthesis Path-Downstream 1~10

1
[ 1701-18-4 ]
[ 1701-24-2 ]

Reference： [1]Australian Journal of Chemistry,1993,vol. 46,p. 21 - 29
[2]CrystEngComm,2018,vol. 20,p. 2316 - 2323

Yield	Reaction Conditions	Operation in experiment
	With phosphorous pentoxide p-toluenesulfonic acid; at 130℃;	General procedure: General Procedure A: To a pressure tube containing ethyl 4,4,4- trifluoroacetoacetate (1.2 eq) and Eaton"s reagent [7.5% wt. phosphorous pentoxide p- toluenesulfonic acid solution ( 1 mL/0.3 mmol)], was added the corresponding aniline (1 eq). Then the pressure vessel was sealed and heated to 130 , and the reaction mixture was stirred overnight. After cooling to 0 C, the reaction was poured into ice water (~5 mL/1 mmol) and the solution pH was adjusted to 5 by the addition of saturated aqueous potassium carbonate. In situations when a pale yellow precipitate was formed, the solution was filtered and the residue was washed with water and cold ethanol, then dried in vacuo to yield the crude 4-hydroxyquinoline. Alternatively, the solution could be extracted with CHCl3 (20 mL x 3) and dried over anhydrous Na2SO4. After filtration, the solvent was removed in vacuo to give the crude 4-hydroxyquinoline. Then the residue was purified by column chromatography using hexane"EtOAc as an eluent (30% of EtOAc) to give the desired products with yields ranging from 45% to 60%. (0217) Characterization data for compound 1 and 1a e have been reported by Kozikowski. [0140] 8-trifluoromethoxy-2-trifluoromethyl-4-quinolinol (compound 1): Yield 51%.1H NMR (DMSO-d6) 7.19 (1H, s), 7.74 (1H, apparent t, J = 8.4 Hz), 7.88 (1H, d, J = 7.2 Hz), 8.28 (1H, d, J = 8.4 Hz), 9.71 (1H, br s).13C NMR (DMSO-d6) 101.5 (q, J = 2.4 Hz), 119.9, 120.8 (q, J = 258 Hz), 122.4 (q, J = 273 Hz), 123.5, 123.7, 127.3, 128.8, 141.8 (q, 1.8 Hz), 144.5 (q, J = 36 Hz), 163.9. UVmax: 294 nm, 303 nm, 315 nm

3
[ 1701-18-4 ]
2-diethylaminomethyl-4-(2'-trifluoromethylquinolin-4'-ylamino)phenol [ No CAS ]