[ CAS No. 14135-38-7 ] {[proInfo.proName]}

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Quality Control of [ 14135-38-7 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 14135-38-7 ]

SDS Specification

Alternatived Products of [ 14135-38-7 ]

Product Details of [ 14135-38-7 ]

CAS No. :	14135-38-7	MDL No. :	MFCD09029446
Formula :	C₁₂H₈F₂S₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BSLPHWROVJBMHX-UHFFFAOYSA-N
M.W :	254.32	Pubchem ID :	14740277
Synonyms :

Calculated chemistry of [ 14135-38-7 ] Expand+

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	64.51
TPSA :	50.6 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.8
Log Po/w (XLOGP3) :	4.61
Log Po/w (WLOGP) :	5.6
Log Po/w (MLOGP) :	5.22
Log Po/w (SILICOS-IT) :	4.5
Consensus Log Po/w :	4.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.68
Solubility :	0.00534 mg/ml ; 0.000021 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.4
Solubility :	0.00102 mg/ml ; 0.000004 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.7
Solubility :	0.00051 mg/ml ; 0.000002 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.52

Safety of [ 14135-38-7 ]

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 [ 14135-38-7 ]

* 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 [ 14135-38-7 ]

[ 14135-38-7 ] Synthesis Path-Downstream 1~13

1
[ 2924-28-9 ]
[ 14135-38-7 ]

Reference： [1]Journal of Organometallic Chemistry,1967,vol. 7,p. 357 - 359

2
[ 2557-78-0 ]
[ 14135-38-7 ]

Yield	Reaction Conditions	Operation in experiment
45%	With C17H14OPdC26H24P2S2; In melt; at 100℃; for 6h;Inert atmosphere; Green chemistry;	General procedure: The melt of catalyst (5 mole %) and appropriate aryl thiophenol (1 equiv.) was stirred under N2 atmosphere at 100 C for 6 hours. The progress of reaction was monitored by thin layer chromatography. After 6 hours the reaction mixture was diluted with ethyl acetate and filtered through a sintered glass funnel. The filtrate was further washed with brine (X 3) and dried over Na2SO4 and concentrated under reduced pressure. The oily mass obtained was purified by column chromatography using hexane afford the desired compounds 2a-k.
	With sulfuryl dichloride; In dichloromethane; at 0℃; for 0.5h;	i) l J '-dithiobis(2-fluorobenzene')Sulfuryl chloride (0.7ml) was added dropwise to a solution of 2-fluorobenzenethiol (1.5ml) in DCM (20ml) at O0C. The reaction mixture was stirred for 30 min, then concentrated under EPO <DP n="35"/>reduced pressure. The residue was purified by chromatography on silica eluting with isohexane to give the sub-title compound as an oil, yield 1.7g. MS: APCI(+ve) 254 (M+H)
	With N-chloro-succinimide; In dichloromethane; at 20℃; for 0.5h;	General procedure: To the stirred solution of thiols (5 mmol) in dichloromethane (10 mL),NCS (0.5 eq.) was added. The mixture was then stirred for 30 min. The progressof the reaction was monitored by TLC. After completion of the reaction, CH2Cl2(10 mL) was added and the mixture was washed successively with water (2×20mL).The organic layer was separated and dried by adding anhydrous Na2SO4.Evaporation of the solvent under reduced pressure gave almost pure product.Further purication was achieved by column chromatography on silica gel (ethyl acetate:hexane (1:30)) to give pure product in good to excellent yield.

Reference： [1]Advanced Synthesis and Catalysis,2015,vol. 357,p. 2180 - 2186
[2]Organic Letters,2018,vol. 20,p. 6274 - 6278
[3]Tetrahedron Letters,1990,vol. 31,p. 5007 - 5010
[4]Tetrahedron Letters,2017,vol. 58,p. 527 - 530
[5]Patent: WO2007/39741,2007,A1 .Location in patent: Page/Page column 33-34
[6]Tetrahedron Letters,2015,vol. 56,p. 4305 - 4307
[7]Organic and Biomolecular Chemistry,2014,vol. 12,p. 9557 - 9561
[8]ChemistryOpen,2016,vol. 5,p. 315 - 318
[9]Chemical Communications,2017,vol. 53,p. 12197 - 12200
[10]Angewandte Chemie - International Edition,2019,vol. 58,p. 1950 - 1954
Angew. Chem.,2019,vol. 131,p. 1970 - 1974,5

3
[ 14135-38-7 ]
3-(3-Fluoro-phenyl)-N-[2-(2-{3-(3-fluoro-phenyl)-2-[(E)-hydroxyimino]-propionylamino}-ethyldisulfanyl)-ethyl]-2-[(E)-hydroxyimino]-propionamide [ No CAS ]
3-(3-fluoro-phenyl)-<i>N</i>-[2-(2-fluoro-phenyldisulfanyl)-ethyl]-2-hydroxyimino-propionamide [ No CAS ]

Reference： [1]Chemistry - A European Journal,2001,vol. 7,p. 4296 - 4310

4
[ 659-28-9 ]
[ 14135-38-7 ]
[ 447460-19-7 ]

Yield	Reaction Conditions	Operation in experiment
62%		Preparation of Sch 425084 Compound 29. To a solution of N,N,N-Trimethylethylenediamine (1.2 mL, 8.6 mmol) in THF (8 mL) at -20 C. was added n-BuLi (1.6 M, 5.4 mL, 8.6 mmol) dropwise. After 15 min 4-trifluoromethoxybenzaldehyde (1.5 g, 7.8 mmol) in THF (8 mL) was added. The mixture was stirred for 15 minutes and additional n-BuLi (1.6M, 14.6 mL, 23 mmol) was added. The reaction mixture was stirred at -20 C. for 1 h, then placed in the freezer at -20 C. for 20 h. The mixture was cooled to -40 C, and a solution of bis(2-fluorophenyl)disulfide (4.0 g, 15.7 mmoles) in 30 mL THF was added. The reaction mixture was stirred at -35 C. for 3 h. The reaction mixture was poured into 0.5 N HCl and extracted with EtOAc. The organic layer was washed with water and brine, dried over Na2SO4, filtered and concentrated to an oil. Purification by sgc (3percent EtOAc/hexanes) gave 1.55 g (62percent) of Compound 29 as a solid.

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 4417 - 4420
[2]Patent: US2003/232859,2003,A1 .Location in patent: Page 43

5
[ 14135-38-7 ]
[ 447460-23-3 ]