[ CAS No. 927801-23-8 ] {[proInfo.proName]}

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2D 3D

Structure of 927801-23-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 927801-23-8 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 927801-23-8 ]

SDS Specification

Alternatived Products of [ 927801-23-8 ]

Product Details of [ 927801-23-8 ]

CAS No. :	927801-23-8	MDL No. :	MFCD08437008
Formula :	C₉H₅BrIN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BWFLFNVNIISPPK-UHFFFAOYSA-N
M.W :	333.95	Pubchem ID :	17750595
Synonyms :

Calculated chemistry of [ 927801-23-8 ] Expand+

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	62.16
TPSA :	12.89 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.44
Log Po/w (XLOGP3) :	3.53
Log Po/w (WLOGP) :	3.6
Log Po/w (MLOGP) :	3.39
Log Po/w (SILICOS-IT) :	4.08
Consensus Log Po/w :	3.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.75
Solubility :	0.00592 mg/ml ; 0.0000177 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.48
Solubility :	0.109 mg/ml ; 0.000327 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.47
Solubility :	0.00112 mg/ml ; 0.00000337 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.89

Safety of [ 927801-23-8 ]

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

Application In Synthesis of [ 927801-23-8 ]

* 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 [ 927801-23-8 ]

[ 927801-23-8 ] Synthesis Path-Downstream 1~2

1
[ 859833-22-0 ]
[ 927801-23-8 ]
6-bromo-4-(4-(piperidin-1-ylmethyl)phenyl)quinoline [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; In water;Inert atmosphere; Heating;	General procedure: To a stirred solution of 10 (1.00g, 4.00mmol) and K2CO3 (1.66g, 12.00mmol) in acetonitrile (20mL) was added dropwise diethylamine solution (1.20g, 16.00mmol) at room temperature for 2h. The solvent was evaporated in vacuo and the residue was then dissolved in EtOAc (50mL) and washed with water (20mL×3), the organic layers were washed with brine, and dried over anhydrous Na2SO4. The solvent was evaporated under reduced pressure to provide the 11a (0.83g, 84.7% yield) as an off-white liquid. (0041) Then, a mixture of 11a (0.83g, 3.43mmol), bis(pinacolato)diboron (0.96g, 3.77mmol), PdCl2(dppf)-CH2Cl2 (0.084g, 0.103mmol) and potassium acetate (0.67g, 6.86mmol) in anhydrous 1,4-dioxane (15mL) was purged with argon and heated at 100C for 2.5h. The reaction was then treated with 6 (1.20g, 3.60mmol), 2.0M aqueous Na2CO3 (5mL) and another portion of PdCl2(dppf)-CH2Cl2 (0.084g, 0.103mmol), then heated at 110C for 12h under argon. The reaction mixture was cooled to room temperature, filtered, and concentrated. The final compound was purified by MPLC (ISCO CombiFlash purification system) (MeOH/DCM, eluted from 0% to 10%), The fractions were collected, concentrated to afford 12a (0.72g, 57.2% yield).

Reference： [1]European Journal of Medicinal Chemistry,2016,vol. 122,p. 684 - 701

2
[ 927801-23-8 ]
[ 124-41-4 ]
[ 874792-20-8 ]

Reference： [1]RSC Advances,2017,vol. 7,p. 2342 - 2350

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Technical Information

? Alkyl Halide Occurrence ? General Reactivity ? Grignard Reaction ? Hiyama Cross-Coupling Reaction ? Kinetics of Alkyl Halides ? Kumada Cross-Coupling Reaction ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Dihalides ? Stille Coupling ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling

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