[ CAS No. 887567-79-5 ] {[proInfo.proName]}

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2D 3D

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Quality Control of [ 887567-79-5 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 887567-79-5 ]

SDS Specification

Alternatived Products of [ 887567-79-5 ]

Product Details of [ 887567-79-5 ]

CAS No. :	887567-79-5	MDL No. :	MFCD07781823
Formula :	C₇H₃F₂IN₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZPAKVKWQWSWWDY-UHFFFAOYSA-N
M.W :	280.01	Pubchem ID :	24728426
Synonyms :

Calculated chemistry of [ 887567-79-5 ] Expand+

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.73
TPSA :	28.68 ?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) :	-6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.23
Log Po/w (XLOGP3) :	2.44
Log Po/w (WLOGP) :	3.29
Log Po/w (MLOGP) :	3.15
Log Po/w (SILICOS-IT) :	3.81
Consensus Log Po/w :	2.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.67
Solubility :	0.0601 mg/ml ; 0.000215 mol/l
Class :	Soluble
Log S (Ali) :	-2.69
Solubility :	0.578 mg/ml ; 0.00206 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.42
Solubility :	0.0107 mg/ml ; 0.0000383 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.33

Safety of [ 887567-79-5 ]

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 [ 887567-79-5 ]

* 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 [ 887567-79-5 ]

[ 887567-79-5 ] Synthesis Path-Downstream 1~8

1
[ 887567-79-5 ]
[ 1461-22-9 ]
[ 1426422-22-1 ]

Yield	Reaction Conditions	Operation in experiment
58%		Step 24 ,6 -Difluoro -3 -tributylstannanyl- 1 H-indazo leTo a solution of 4,6-difluoro-3-iodo-lH-indazole (2.11 g, 7.53 mmol) in THF (45 mL) at 0C was slowly added sodium hydride (60%> in mineral oil, 362 mg, 9.04 mmol). The reaction mixture was stirred at room temperature for 10 min then cooled to -10C andisopropylmagnesium chloride (2.0 M in THF, 4.52 mL, 9.04 mmol) was added. The reaction mixture was stirred at -10C for 30 min then tributylchlorostannane (2.66 mL, 9.8 mmol) was added dropwise. Stirring was continued at -10C for 20 min then at room temperature for 3 h. The reaction mixture was quenched with saturated aqueous NH4C1 then diluted with water and extracted with EtOAc (2x). The combined organics were washed with brine then dried over MgS04 and concentrated. The residue was purified by silica gel chromatography with 10%> to 20% EtO Ac/heptane (0.5% Et3N) to afford 1.94 g (58%) of 4,6-difluoro-3-tributylstannanyl-lH- indazole as a pale yellow viscous oil. 1H NMR (CDC13, 300 MHz): ? (ppm) 7.03 (dd, J=8.9, 2.1 Hz, 1H), 6.60 (td, J=9.8, 2.1 Hz, 1H), 1.51 - 1.64 (m, 6H), 1.29 - 1.42 (m, 6H), 1.20 - 1.29 (m, 6H), 0.88 (t, J=7.4 Hz, 9H).

Reference： [1]Patent: WO2013/30138,2013,A1 .Location in patent: Page/Page column 263

2
[ 885520-26-3 ]
[ 887567-79-5 ]

Yield	Reaction Conditions	Operation in experiment
2.18 g	With iodine; potassium hydroxide; In N,N-dimethyl-formamide; at 20℃; for 2h;	Example 101.2-(4,6-Difiuoro-l-methyl-lH-indazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylisopropylamideStep 14 ,6 -Difluoro -3 -iodo - 1 H-indazo leTo a solution of 4,6-difluoro-l H-indazo le (1.16 g, 7.53 mmol) in DMF (60 ml) at room temperature was added potassium hydroxide ( 1.27 g, 22.6 mmol) and iodine (2.87 g, 11.3 mmol). The maroon reaction mixture was stirred at room temperature for 2 h then quenched with 10% aqueous Na2S203 and diluted with water. The mixture was extracted with EtOAc (2x). The combined organics were washed with water, sat LiCl, and sat NaCl, then dried over MgSC^ and concentrated to afford 2.18 g of 4,6-difluoro-3-iodo-l H-indazo le as a light brown solid.

Reference： [1]Patent: WO2013/30138,2013,A1 .Location in patent: Page/Page column 262; 263

3
[ 58551-83-0 ]
[ 887567-79-5 ]