[ CAS No. 2401-21-0 ] {[proInfo.proName]}

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2D 3D

Structure of 2401-21-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2401-21-0 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 2401-21-0 ]

SDS Specification

Alternatived Products of [ 2401-21-0 ]

Product Details of [ 2401-21-0 ]

CAS No. :	2401-21-0	MDL No. :	MFCD00001034
Formula :	C₆H₃Cl₂I	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VGJKBWPZBVBXGI-UHFFFAOYSA-N
M.W :	272.90	Pubchem ID :	75459
Synonyms :

Calculated chemistry of [ 2401-21-0 ] Expand+

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.18
TPSA :	0.0 ?2

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.3
Log Po/w (XLOGP3) :	4.25
Log Po/w (WLOGP) :	3.6
Log Po/w (MLOGP) :	4.37
Log Po/w (SILICOS-IT) :	4.11
Consensus Log Po/w :	3.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.7
Solubility :	0.00541 mg/ml ; 0.0000198 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.96
Solubility :	0.0298 mg/ml ; 0.000109 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.58
Solubility :	0.00719 mg/ml ; 0.0000264 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.21

Safety of [ 2401-21-0 ]

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

Application In Synthesis of [ 2401-21-0 ]

* 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 [ 2401-21-0 ]

[ 2401-21-0 ] Synthesis Path-Downstream 1~3

1
[ 722495-12-7 ]
[ 2401-21-0 ]
(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-7-[(E)-3-(2,3-Dichloro-phenyl)-allyloxy]-6-((2S,3R,4S,6R)-4-dimethylamino-3-hydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-14-ethyl-4,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione 10-oxime [ No CAS ]

Reference： [1]Medicinal Chemistry Research,2003,vol. 12,p. 111 - 129

2
[ 2401-21-0 ]
[ 1066-54-2 ]
[ 1057096-65-7 ]

Yield	Reaction Conditions	Operation in experiment
	With copper(l) iodide; triethylamine;bis-triphenylphosphine-palladium(II) chloride; for 0.75h;Heating / reflux;	EXAMPLE 25A [(2,3-dichlorophenyl)ethynyl](trimethyl)silane <strong>[2401-21-0]1,2-Dichloro-3-iodobenzene</strong> (4.95 g, 18.1 mmol), trimethylsilylacetylene (2 g, 20 mmol), bis(triphenylphosphine)palladium(II)chloride (245 mg, 0.35 mmol), and copper(I)iodide (45 mg, 0.24 mmol) were combined in triethylamine (120 mL) and heated at reflux for 45 minutes. The mixture was allowed to cool to room temperature and was then partitioned between diethyl ether and saturated sodium chloride. The organic phase was dried with sodium sulfate, filtered through celite, and the filtrate was concentrated under reduced pressure. The residue was taken directly on to the next step.

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2007,vol. 17,p. 4044 - 4048
[2]Patent: US2007/105842,2007,A1 .Location in patent: Page/Page column 18
[3]Journal of Medicinal Chemistry,2012,vol. 55,p. 5270 - 5290

3
[ 808134-52-3 ]
[ 2401-21-0 ]
[ 945413-63-8 ]

Reference： [1]Journal of Medicinal Chemistry,2007,vol. 50,p. 3359 - 3368

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Technical Information

? Acyl Group Substitution ? Alkyl Halide Occurrence ? Arndt-Eistert Homologation ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Bouveault-Blanc Reduction ? Catalytic Hydrogenation ? Complex Metal Hydride Reductions ? Ester Cleavage ? Friedel-Crafts Reaction ? General Reactivity ? Grignard Reaction ? Hiyama Cross-Coupling Reaction ? Hunsdiecker-Borodin Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Kinetics of Alkyl Halides ? Kumada Cross-Coupling Reaction ? Nucleophilicity of Sulfur Compounds ? Oxidation States of Sulfur Compounds ? Passerini Reaction ? Preparation of Alkylbenzene ? Preparation of Amines ? Preparation of Carboxylic Acids ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reactions of Carboxylic Acids ? Reactions of Dihalides ? Reactions with Organometallic Reagents ? Schmidt Reaction ? Specialized Acylation Reagents-Carbodiimides and Related Reagents ? Specialized Acylation Reagents-Ketenes ? Stille Coupling ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Ugi Reaction ? Vilsmeier-Haack Reaction

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[ 2401-21-0 ]

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