[ CAS No. 889865-45-6 ] {[proInfo.proName]}

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Quality Control of [ 889865-45-6 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 889865-45-6 ]

SDS Specification

Alternatived Products of [ 889865-45-6 ]

Product Details of [ 889865-45-6 ]

CAS No. :	889865-45-6	MDL No. :	MFCD11857737
Formula :	C₅H₂Cl₂IN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WRPBPDPXVUBWCR-UHFFFAOYSA-N
M.W :	273.89	Pubchem ID :	44887038
Synonyms :

Calculated chemistry of [ 889865-45-6 ] Expand+

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.97
TPSA :	12.89 ?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) :	-5.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.99
Log Po/w (XLOGP3) :	3.09
Log Po/w (WLOGP) :	2.99
Log Po/w (MLOGP) :	2.6
Log Po/w (SILICOS-IT) :	3.67
Consensus Log Po/w :	2.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.98
Solubility :	0.0288 mg/ml ; 0.000105 mol/l
Class :	Soluble
Log S (Ali) :	-3.03
Solubility :	0.257 mg/ml ; 0.000937 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.21
Solubility :	0.017 mg/ml ; 0.0000622 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.01

Safety of [ 889865-45-6 ]

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P301+P310-P305+P351+P338	UN#:	2811
Hazard Statements:	H301-H319	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 889865-45-6 ]

* 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 [ 889865-45-6 ]

[ 889865-45-6 ] Synthesis Path-Downstream 1~3

1
[ 889865-45-6 ]
[ 37663-44-8 ]
[ 1254981-24-2 ]

Yield	Reaction Conditions	Operation in experiment
16%	With N-ethyl-N,N-diisopropylamine; In acetonitrile; at 110℃; for 16h;Sealed tube;	A mixture of DlO (1 g, 3.655 mmol), spiro[isobenzofuran-l(3H),4'-piperidine], hydrochloride [CAS 37663-44-8] (0.83 g, 4.386 mmol) and DIPEA (1.273 ml, 7.309 mmol) in CH3CN (9 ml) was heated in a sealed tube at 110 0C for 16 h. The mixture was then treated with NaHCO3 (aqueous sat. solution) and extrated with EtOAc. The organic layer was separated, dried (Na2SO4) and concentrated in vacuo. The crude product was purified by column chromatography (silica gel; DCM/EtOAc up to 2percent as eluent). The desired fractions were collected and concentrated in vacuo to yield intermediate compound D21 (0.199 g, 16percent) as a white solid. M.P. 160.80C

Reference： [1]Patent: WO2010/130424,2010,A1 .Location in patent: Page/Page column 103

2
[ 889865-45-6 ]
[ 184416-83-9 ]
[ 1152617-24-7 ]

Reference： [1]Journal of Medicinal Chemistry,2012,vol. 55,p. 2688 - 2701

3
[ 889865-45-6 ]
[ 1416551-60-4 ]

Reference： [1]Molecules,2012,vol. 17,p. 10683 - 10707,25

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Technical Information

? Alkyl Halide Occurrence ? General Reactivity ? Grignard Reaction ? Hiyama Cross-Coupling Reaction ? Kinetics of Alkyl Halides ? Kumada Cross-Coupling Reaction ? Preparation of Amines ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Dihalides ? Stille Coupling ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling

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[ 889865-45-6 ]

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Related Parent Nucleus of
[ 889865-45-6 ]

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