[ CAS No. 405224-24-0 ] {[proInfo.proName]}

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2D 3D

Structure of 405224-24-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 405224-24-0 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 405224-24-0 ]

SDS Specification

Alternatived Products of [ 405224-24-0 ]

Product Details of [ 405224-24-0 ]

CAS No. :	405224-24-0	MDL No. :	MFCD08059261
Formula :	C₆H₅BrN₄	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	-
M.W :	213.04	Pubchem ID :	-
Synonyms :

Calculated chemistry of [ 405224-24-0 ] Expand+

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	45.99
TPSA :	67.59 ?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) :	-6.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.19
Log Po/w (XLOGP3) :	1.16
Log Po/w (WLOGP) :	1.31
Log Po/w (MLOGP) :	1.18
Log Po/w (SILICOS-IT) :	1.53
Consensus Log Po/w :	1.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.5
Solubility :	0.678 mg/ml ; 0.00318 mol/l
Class :	Soluble
Log S (Ali) :	-2.17
Solubility :	1.43 mg/ml ; 0.00669 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.04
Solubility :	0.195 mg/ml ; 0.000914 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.0

Safety of [ 405224-24-0 ]

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

Application In Synthesis of [ 405224-24-0 ]

* 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 [ 405224-24-0 ]

[ 405224-24-0 ] Synthesis Path-Downstream 1~2

1
[ 405224-22-8 ]
[ 405224-24-0 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2003,vol. 13,p. 1577 - 1580
[2]Bioorganic and Medicinal Chemistry Letters,2013,vol. 23,p. 5578 - 5585

2
[ 709652-82-4 ]
[ 405224-24-0 ]

Reference： [1]Patent: WO2013/42035,2013,A1
[2]Patent: US2014/249170,2014,A1

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Isomers

Technical Information

? Alkyl Halide Occurrence ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Chan-Lam Coupling Reaction ? General Reactivity ? Grignard Reaction ? Hiyama Cross-Coupling Reaction ? Hydride Reductions ? Kinetics of Alkyl Halides ? Kumada Cross-Coupling Reaction ? Leuckart-Wallach Reaction ? Mannich Reaction ? Petasis Reaction ? Preparation of Amines ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Dihalides ? Specialized Acylation Reagents-Vilsmeier Reagent ? Stille Coupling ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Ugi Reaction

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