[ CAS No. 942070-88-4 ] {[proInfo.proName]}

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2D 3D

Structure of 942070-88-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 942070-88-4 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 942070-88-4 ]

SDS Specification

Alternatived Products of [ 942070-88-4 ]

Product Details of [ 942070-88-4 ]

CAS No. :	942070-88-4	MDL No. :	MFCD12405502
Formula :	C₁₀H₁₆BBrN₂O₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WSTPLIAWLPGTLO-UHFFFAOYSA-N
M.W :	286.96	Pubchem ID :	25000397
Synonyms :

Calculated chemistry of [ 942070-88-4 ] Expand+

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.7
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	67.66
TPSA :	36.28 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.95
Log Po/w (WLOGP) :	1.48
Log Po/w (MLOGP) :	1.0
Log Po/w (SILICOS-IT) :	0.96
Consensus Log Po/w :	1.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.01
Solubility :	0.279 mg/ml ; 0.000971 mol/l
Class :	Soluble
Log S (Ali) :	-2.34
Solubility :	1.32 mg/ml ; 0.00461 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.24
Solubility :	0.164 mg/ml ; 0.000571 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.04

Safety of [ 942070-88-4 ]

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

Application In Synthesis of [ 942070-88-4 ]

* 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.

Upstream synthesis route of [ 942070-88-4 ]

[ 942070-88-4 ] Synthesis Path-Upstream 1~2

1
[ 847818-74-0 ]
[ 942070-88-4 ]

Reference： [1] Chemistry - A European Journal, 2015, vol. 21, # 34, p. 11976 - 11979

2
[ 15803-02-8 ]
[ 25015-63-8 ]
[ 942070-88-4 ]
[ 1018975-99-9 ]

Reference： [1] Patent: US2008/91027, 2008, A1, . Location in patent: Page/Page column 6-7

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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 of Dihalides ? 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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