[ CAS No. 7745-92-8 ] {[proInfo.proName]}

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Quality Control of [ 7745-92-8 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 7745-92-8 ]

SDS Specification

Alternatived Products of [ 7745-92-8 ]

Product Details of [ 7745-92-8 ]

CAS No. :	7745-92-8	MDL No. :	MFCD00024329
Formula :	C₇H₆INO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BUQSRXQJUZTIEW-UHFFFAOYSA-N
M.W :	263.03	Pubchem ID :	82188
Synonyms :

Calculated chemistry of [ 7745-92-8 ] Expand+

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.95
TPSA :	45.82 ?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) :	-5.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.87
Log Po/w (XLOGP3) :	3.2
Log Po/w (WLOGP) :	2.51
Log Po/w (MLOGP) :	2.92
Log Po/w (SILICOS-IT) :	1.09
Consensus Log Po/w :	2.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.82
Solubility :	0.0394 mg/ml ; 0.00015 mol/l
Class :	Soluble
Log S (Ali) :	-3.83
Solubility :	0.0385 mg/ml ; 0.000147 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.12
Solubility :	0.201 mg/ml ; 0.000764 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.12

Safety of [ 7745-92-8 ]

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

Application In Synthesis of [ 7745-92-8 ]

* 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 [ 7745-92-8 ]

[ 7745-92-8 ] Synthesis Path-Downstream 1~2

1
[ 615-37-2 ]
[ 7745-92-8 ]
[ 5326-38-5 ]
[ 6277-17-4 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions II,1988,p. 1281 - 1286

2
potassiumhexacyanoferrate(II) trihydrate [ No CAS ]
[ 7745-92-8 ]
[ 939-83-3 ]

Yield	Reaction Conditions	Operation in experiment
69%	With sodium carbonate; In water; N,N-dimethyl-formamide; at 120℃; for 18.0h;	A round-bottomed flask (10 mL) was charged with 2-Iodo-4-nitrotoluene (1.5 mmol, 0.394 g), Na2CO3 (1.8 mmol, 0.190 g), the catalyst (0.0075 g, 1.7 mol%) and 1:1 (V/V) DMF/H2O (5 mL). The reaction mixture was heated to 120 C and K4[Fe(CN)6].3H2O (0.60 mmol, 0.253 g) was then added. The final mixture was stirred for 18 h. at 120 C. After allowing the mixture to cool to room temperature, the catalyst was filtrated.Then H2O (15 mL) was added to the mixture and the product was extracted with ethyl acetate (3 10 mL). The organic extracts were collective and dried over anhydrous Na2SO4. Evaporation of the solvent afforded the crude desired product, which was purified by column chromatography using hexane/EtOAc 20:6 (v/v) as the eluents, to afford the title compound. Yield: 69%. Yellow solid.M.p. 101-104 oC.1H-NMR (250 MHz, CDCl3/TMS) delta (ppm): 2.00 (s, 3H, CH3), 7.96 (d, J = 1.7 Hz, 1H), 8.05 (dd, J = 10.0, J = 1.5 Hz 1H), 8.42-8.47 (m, 1H). IR (KBr, cm-1): 2954, 2924, 2853, 2720, 2517, 2114, 1614, 1516, 1343, 1100, 954, 903, 851, 821, 808, 774, 732, 600, 461. Anal.Calcd.for C8H6N2O2 (162.26): C, 59.26; H, 3.73; N, 17.28. Found: C, 59.18; H, 3.66; N, 17.91.

Reference： [1]Inorganica Chimica Acta,2019,vol. 494,p. 256 - 265

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Technical Information

? Alkyl Halide Occurrence ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Friedel-Crafts Reaction ? General Reactivity ? Hiyama Cross-Coupling Reaction ? Hydrogenolysis of Benzyl Ether ? Kinetics of Alkyl Halides ? Preparation of Alkylbenzene ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reactions of Dihalides ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Vilsmeier-Haack Reaction

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