[ CAS No. 40598-94-5 ] {[proInfo.proName]}

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2D 3D

Structure of 40598-94-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 40598-94-5 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 40598-94-5 ]

SDS Specification

Alternatived Products of [ 40598-94-5 ]

Product Details of [ 40598-94-5 ]

CAS No. :	40598-94-5	MDL No. :	MFCD00159926
Formula :	C₇H₅BrN₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HTKXRTUKPXEALT-UHFFFAOYSA-N
M.W :	197.03	Pubchem ID :	721568
Synonyms :

Calculated chemistry of [ 40598-94-5 ] Expand+

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.79
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) :	-5.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.33
Log Po/w (XLOGP3) :	2.58
Log Po/w (WLOGP) :	2.33
Log Po/w (MLOGP) :	2.15
Log Po/w (SILICOS-IT) :	2.75
Consensus Log Po/w :	2.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.35
Solubility :	0.0874 mg/ml ; 0.000444 mol/l
Class :	Soluble
Log S (Ali) :	-2.83
Solubility :	0.291 mg/ml ; 0.00148 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.77
Solubility :	0.0337 mg/ml ; 0.000171 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.73

Safety of [ 40598-94-5 ]

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P301+P310-P305+P351+P338	UN#:	2811
Hazard Statements:	H301-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 40598-94-5 ]

* 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 [ 40598-94-5 ]

[ 40598-94-5 ] Synthesis Path-Downstream 1~3

1
[ 40598-94-5 ]
[ 75-36-5 ]
[ 4498-72-0 ]

Reference： [1]Synthesis,1992,p. 937 - 939

2
[ 40598-94-5 ]
[ 465529-56-0 ]

Reference： [1]Chemische Berichte,1922,vol. 55,p. 1141,1157

3
[ 58656-98-7 ]
[ 40598-94-5 ]
tert-butyl 4-(3-bromo-1H-indazol-1-yl)benzoate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With 1-methyl-pyrrolidin-2-one; caesium carbonate; at 110℃; for 16h;Inert atmosphere;	3-Bromo-1H-indazole (1.00 g; 4.82 mmol; 1.00 eq),cesium carbonate (3.14 g; 9.64 mmol; 2.00 eq.), 1-methyl-2-pyrrolidone (10.0 ml), 4-fluoro-benzoic acidtert-butyl ester (1.89 g; 9.64 mmol; 2.00 eq.) wre stirred at 110 C in a round bottom flask for 16 hours. The reaction mixture was cooled, diluted with ethyl acetate (50 mL) and water (15 mL). The aqueous layer was extracted with ethyl acetate (50 mL). The combined organic layers were dried over MgSO4, concentrated and purified by silica gel chromatography using a gradient of ethyl acetate in heptane (0 to 100%)tert-Butyl 4-(3-bromo-1H-indazol-1-yl)benzoate was isolated as a colorless oil (2.00 g)MS-ESI m/z 375 [MH+].

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2016,vol. 26,p. 5802 - 5808

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Isomers

Technical Information

? Alkyl Halide Occurrence ? 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 ? Stille Coupling ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling

Historical Records

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[ 40598-94-5 ]

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Related Parent Nucleus of
[ 40598-94-5 ]

Indazoles