[ CAS No. 32779-37-6 ] {[proInfo.proName]}

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2D 3D

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Quality Control of [ 32779-37-6 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 32779-37-6 ]

SDS Specification

Alternatived Products of [ 32779-37-6 ]

Product Details of [ 32779-37-6 ]

CAS No. :	32779-37-6	MDL No. :	MFCD08275684
Formula :	C₄H₂Br₂N₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XAHITOJPIWZJHD-UHFFFAOYSA-N
M.W :	237.88	Pubchem ID :	10955588
Synonyms :

Calculated chemistry of [ 32779-37-6 ] Expand+

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	37.43
TPSA :	25.78 ?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) :	-6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.95
Log Po/w (XLOGP3) :	1.92
Log Po/w (WLOGP) :	2.0
Log Po/w (MLOGP) :	1.16
Log Po/w (SILICOS-IT) :	2.42
Consensus Log Po/w :	1.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.08
Solubility :	0.198 mg/ml ; 0.000833 mol/l
Class :	Soluble
Log S (Ali) :	-2.08
Solubility :	1.96 mg/ml ; 0.00822 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.36
Solubility :	0.103 mg/ml ; 0.000434 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.76

Safety of [ 32779-37-6 ]

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

Application In Synthesis of [ 32779-37-6 ]

* 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 [ 32779-37-6 ]

[ 32779-37-6 ] Synthesis Path-Downstream 1~3

1
[ 32779-37-6 ]
[ 98-80-6 ]
[ 38696-20-7 ]
[ 29134-16-5 ]

Reference： [1]Organic and Biomolecular Chemistry,2003,vol. 1,p. 3069 - 3077

2
[ 179942-45-1 ]
[ 32779-37-6 ]
[ 1261072-00-7 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium carbonate;tetrakis(triphenylphosphine) palladium(0); In ethanol; water; toluene; at 90℃; for 16h;Inert atmosphere; sealed tube;	To a stirred solution of 2,5 dibromo pyrimidine (0.32 g, 1.332 mmol), obtained from Preparation 44, in toluene (6 imL) was added 6-(tert-butyl-dimethyl-silanyloxy)-naphthalen-2-yl-boronic acid (0.48 g, 1.585 mmol), EtOH (2 ml_), water (1 ml_) and Na2CO3 (0.35 g, 3.33 mmol). Argon was bubbled through the reaction mixture for 30 minutes. Then Pd(PPh3)4 (0.075 g, 0.065 mmol) was added and the mixture was heated in a sealed tube at 90 0C for 16 hours. The solvent was evaporated under vacuum and the reaction mixture was diluted with ethyl acetate (15 ml_). The ethyl acetate layer was filtered through celite then washed with water (10 ml_) and brine (10 ml_). It was then dried over Na2SO4 and evaporated to dryness. The crude mass was purified by column chromatography on silica gel by using ethyl acetate : hexane (1 :9) mixture to give the title compound as a white solid (546 mg).1H NMR (400 MHz, CDCI3): δ= 8.86 (s, 1 H), 8.83 (s, 1 H), 8.40 (d, 1 H), 7.87 (d, 1 H), 7.76 (d, 1 H), 7.31 (s, 1 H), 7.20 (s, 1 H), 7.10 (dd, 1 H), 1.02 (s, 9H), 0.26 (s, 6H). LCMS (System 1 ) (run time = 5 min): Rt = 3.57 min; m/z 415; 417 [M+H]+

Reference： [1]Patent: WO2011/4276,2011,A1 .Location in patent: Page/Page column 116

3
[ 870119-58-7 ]
[ 32779-37-6 ]
9,9'-(pyrimidine-2,5-diylbis(3,1-phenylene))bis(9H-carbazole) [ No CAS ]

Reference： [1]RSC Advances,2015,vol. 5,p. 17030 - 17033

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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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[ 32779-37-6 ]

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Related Parent Nucleus of
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