[ CAS No. 717134-47-9 ] {[proInfo.proName]}

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Quality Control of [ 717134-47-9 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 717134-47-9 ]

SDS Specification

Alternatived Products of [ 717134-47-9 ]

Product Details of [ 717134-47-9 ]

CAS No. :	717134-47-9	MDL No. :	MFCD07371602
Formula :	C₉H₇ClN₂O₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ALYJEMREXVWPMM-UHFFFAOYSA-N
M.W :	210.62	Pubchem ID :	23577858
Synonyms :

Calculated chemistry of [ 717134-47-9 ] Expand+

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.11
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.38
TPSA :	54.98 ?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) :	-5.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.69
Log Po/w (XLOGP3) :	2.37
Log Po/w (WLOGP) :	2.0
Log Po/w (MLOGP) :	1.61
Log Po/w (SILICOS-IT) :	2.47
Consensus Log Po/w :	2.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.98
Solubility :	0.219 mg/ml ; 0.00104 mol/l
Class :	Soluble
Log S (Ali) :	-3.17
Solubility :	0.144 mg/ml ; 0.000684 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.61
Solubility :	0.0517 mg/ml ; 0.000245 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.79

Safety of [ 717134-47-9 ]

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:

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Isomers

Technical Information

? Acyl Group Substitution ? Alkyl Halide Occurrence ? Bouveault-Blanc Reduction ? Catalytic Hydrogenation ? Complex Metal Hydride Reductions ? Ester Cleavage ? General Reactivity ? Grignard Reaction ? Hiyama Cross-Coupling Reaction ? Kinetics of Alkyl Halides ? Kumada Cross-Coupling Reaction ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions with Organometallic Reagents ? Specialized Acylation Reagents-Carbodiimides and Related Reagents ? Stille Coupling ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling

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