[ CAS No. 29289-13-2 ] {[proInfo.proName]}

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2D 3D

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Quality Control of [ 29289-13-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 29289-13-2 ]

SDS Specification

Alternatived Products of [ 29289-13-2 ]

Product Details of [ 29289-13-2 ]

CAS No. :	29289-13-2	MDL No. :	MFCD03407391
Formula :	C₇H₈IN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AJTUKWIQLKKRHE-UHFFFAOYSA-N
M.W :	233.05	Pubchem ID :	2764000
Synonyms :

Calculated chemistry of [ 29289-13-2 ] 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) :	-6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.9
Log Po/w (XLOGP3) :	1.97
Log Po/w (WLOGP) :	2.19
Log Po/w (MLOGP) :	2.72
Log Po/w (SILICOS-IT) :	2.55
Consensus Log Po/w :	2.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.02
Solubility :	0.223 mg/ml ; 0.000956 mol/l
Class :	Soluble
Log S (Ali) :	-2.14
Solubility :	1.68 mg/ml ; 0.00721 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 :	1.35

Safety of [ 29289-13-2 ]

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

Application In Synthesis of [ 29289-13-2 ]

* 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 [ 29289-13-2 ]

[ 29289-13-2 ] Synthesis Path-Downstream 1~7

1
[ 29289-13-2 ]
[ 127-17-3 ]
[ 10241-97-1 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2003,vol. 13,p. 4385 - 4388

2
[ 29289-13-2 ]
[ 3337-66-4 ]

Reference： [1]American Chemical Journal,1909,vol. 42,p. 457
[2]American Chemical Journal,1909,vol. 42,p. 457

3
[ 22121-86-4 ]
[ 29289-13-2 ]
[ 16382-15-3 ]
C₁₂H₁₃NO₂ [ No CAS ]

Reference： [1]European Journal of Organic Chemistry,2011,p. 6902 - 6908

4
[ 5683-31-8 ]
[ 29289-13-2 ]
[ 1399891-33-8 ]

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

5
[ 29289-13-2 ]
[ 5350-41-4 ]
[ 10205-58-0 ]

Reference： [1]RSC Advances,2014,vol. 4,p. 27775 - 27779

6
[ 29289-13-2 ]
[ 104190-22-9 ]
7-hydroxy-2,7-dimethylindazolo[2,3-b]isoquinolin-12(7H)-one [ No CAS ]

Reference： [1]Dyes and Pigments,2019,vol. 160,p. 58 - 63
[2]Journal of Organic Chemistry,2018,vol. 83,p. 9125 - 9136

7
[ 29289-13-2 ]
[ 104190-22-9 ]
1-(2-((2-amino-5-methylphenyl)ethynyl)phenyl)ethanone [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; triethylamine; at 20℃; for 5h;Inert atmosphere;	General procedure: To a 50 mL oven-dried flask containing a magnetic stirring bar, Pd(PPh3)2Cl2 (14.0 mg, 0.02 mmol, 1.0 mol %), CuI (2.0 mg, 0.01 mmol, 0.5 mol %), 4-(tert-butyl)-2-iodoaniline (550.0 mg, 2.0 mmol), 2 (317.0 mg,2.2 mmol) [26], and Et3N (10 mL) were added in sequence under argon atmosphere at room temperature. The resulting reaction mixture was stirred for 5 h, then the reaction mixture was filtered through a shortpad of celite, and the solid was washed with EtOAc (20 mL). The combined organic phase was concentrated under reduced pressure, andthe residue was purified by column chromatography on silica gel(eluent: petroleum ether/ethyl acetate=10:1) to afford pure product4c in 75% yield.

Reference： [1]Journal of Organic Chemistry,2018,vol. 83,p. 9125 - 9136
[2]Dyes and Pigments,2019,vol. 160,p. 58 - 63

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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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Amines