[ CAS No. 13194-69-9 ] {[proInfo.proName]}

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Quality Control of [ 13194-69-9 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 13194-69-9 ]

SDS Specification

Alternatived Products of [ 13194-69-9 ]

Product Details of [ 13194-69-9 ]

CAS No. :	13194-69-9	MDL No. :	MFCD00833395
Formula :	C₇H₈IN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KXPBTNCFONSVIA-UHFFFAOYSA-N
M.W :	233.05	Pubchem ID :	2736659
Synonyms :

Calculated chemistry of [ 13194-69-9 ] Expand+

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.53
TPSA :	26.02 ?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) :	-6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.01
Log Po/w (XLOGP3) :	2.12
Log Po/w (WLOGP) :	2.19
Log Po/w (MLOGP) :	2.72
Log Po/w (SILICOS-IT) :	2.55
Consensus Log Po/w :	2.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.11
Solubility :	0.179 mg/ml ; 0.000769 mol/l
Class :	Soluble
Log S (Ali) :	-2.3
Solubility :	1.17 mg/ml ; 0.00504 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.38
Solubility :	0.0965 mg/ml ; 0.000414 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.4

Safety of [ 13194-69-9 ]

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 [ 13194-69-9 ]

* 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 [ 13194-69-9 ]

[ 13194-69-9 ] Synthesis Path-Downstream 1~4

1
[ 13194-69-9 ]
[ 17356-08-0 ]
[ 14779-17-0 ]

Reference： [1]Chemistry Letters,1986,p. 265 - 266

2
[ 5683-31-8 ]
[ 13194-69-9 ]
[ 1399891-31-6 ]

Reference： [1]Organic Letters,2012,vol. 14,p. 3332 - 3335

3
[ 13194-69-9 ]
[ 104190-22-9 ]
1-(2-((2-amino-4-methylphenyl)ethynyl)phenyl)ethanone [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2018,vol. 83,p. 9125 - 9136

4
[ 13194-69-9 ]
[ 67-68-5 ]
[ 2942-16-7 ]

Yield	Reaction Conditions	Operation in experiment
85%	With copper(l) iodide; potassium sulfide; ammonium acetate; In water; at 140℃; for 11h;Schlenk technique; Inert atmosphere;	In the dry Schlenk reaction tube, add 2-iodo-5-methylaniline (0.2 mmol), potassium sulfide (0.6 mmol), dimethyl sulfoxide (2 mL), cuprous iodide (0.04 mmol), and acetic acid. Ammonium (1.2 mmol) and water (80 ul). After the sample is added, vacuum with an oil pump and inject nitrogen for gas replacement. After three replacements, the reaction is stopped at 140 for 11 hours and then cooled to room temperature. The reaction is detected by thin-layer chromatography (TLC). After the reaction of the raw materials is completed, the reaction is terminated, and the mixed solution in the reaction tube is cooled to room temperature. Preliminary treatment of the mixed solution: passing through a short column, extracting, collecting the organic layer, spinning powder, and performing column chromatography to obtain the target product with a yield of 85%.

Reference： [1]Organic Letters,2020,vol. 22,p. 3789 - 3793
[2]Patent: CN111892553,2020,A .Location in patent: Paragraph 0054-0056

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Technical Information

? Alkyl Halide Occurrence ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Chan-Lam Coupling Reaction ? Friedel-Crafts Reaction ? General Reactivity ? Hiyama Cross-Coupling Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Kinetics of Alkyl Halides ? Leuckart-Wallach Reaction ? Mannich Reaction ? Petasis Reaction ? Preparation of Alkylbenzene ? Preparation of Amines ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reactions of Dihalides ? Specialized Acylation Reagents-Vilsmeier Reagent ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Ugi Reaction ? Vilsmeier-Haack Reaction

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