[ CAS No. 151049-87-5 ] {[proInfo.proName]}

Name: 151049-87-5|3-Bromo-1-methyl-1H-pyrazole|98%
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SKU: A100255
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Quality Control of [ 151049-87-5 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 151049-87-5 ]

Product Details of [ 151049-87-5 ]

CAS No. :	151049-87-5	MDL No. :	MFCD11110668
Formula :	C₄H₅BrN₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZGEVJEQMVRIEPX-UHFFFAOYSA-N
M.W :	161.00	Pubchem ID :	14948637
Synonyms :

Calculated chemistry of [ 151049-87-5 ]

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.25
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	31.19
TPSA :	17.82 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.68
Log Po/w (XLOGP3) :	1.26
Log Po/w (WLOGP) :	1.18
Log Po/w (MLOGP) :	0.81
Log Po/w (SILICOS-IT) :	1.14
Consensus Log Po/w :	1.21

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.16
Solubility :	1.11 mg/ml ; 0.00691 mol/l
Class :	Soluble
Log S (Ali) :	-1.23
Solubility :	9.42 mg/ml ; 0.0585 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.64
Solubility :	3.71 mg/ml ; 0.023 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.54

Safety of [ 151049-87-5 ]

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:

Application In Synthesis of [ 151049-87-5 ]

* 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.

Upstream synthesis route of [ 151049-87-5 ]
Downstream synthetic route of [ 151049-87-5 ]

[ 151049-87-5 ] Synthesis Path-Upstream 1~3

1
[ 124-38-9 ]
[ 151049-87-5 ]
[ 25016-20-0 ]

Reference： [1] Journal of Heterocyclic Chemistry, 1992, vol. 29, # 5, p. 1357 - 1359

2
[ 1904-31-0 ]
[ 151049-87-5 ]

Yield	Reaction Conditions	Operation in experiment
818 mg	Stage #1: With hydrogen bromide; sodium nitrite In water for 0.5 h; Cooling with ice Stage #2: for 30 h; Cooling with ice	A) 3-bromo-1-methyl-1H-pyrazole To a solution of 1-methyl-1H-pyrazol-3-amine (2.00 g) in hydrobromic acid (14.0 mL) was slowly added an aqueous solution (2.06 mL) of sodium nitrite (1.56 g) under ice-cooling. The reaction mixture was stirred under ice-cooling for 30 min, and a solution of copper(I) bromide (7.39 g) in hydrobromic acid (14.0 mL) was slowly added thereto. The reaction mixture was stirred under ice-cooling for 30 hr, neutralized with saturated aqueous sodium hydrogen carbonate solution, and diluted with dichloromethane. The insoluble substance was removed by filtration, the filtrate was washed with water and saturated brine, and dried over anhydrous magnesium sulfate, and the solvent was evaporated under reduced pressure. The residue was purified by silica gel column chromatography (ethyl acetate/hexane) to give the title compound (818 mg). ¹H NMR (400 MHz, CDCl₃) δ 3.88 (3H, s), 6.25 (1H, d, J = 2.4 Hz), 7.25 (1H, d, J = 2.0 Hz).

Reference： [1] Journal of Organic Chemistry, 1991, vol. 56, # 22, p. 6313 - 6320
[2] Patent: EP2818473, 2014, A1, . Location in patent: Paragraph 0577
[3] Synthesis (Germany), 2015, vol. 47, # 5, p. 679 - 691

3
[ 151049-87-5 ]
[ 73183-34-3 ]
[ 1020174-04-2 ]

Yield	Reaction Conditions	Operation in experiment
44.19%	With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH₂Cl₂; potassium acetate In 1,4-dioxane at 95℃; for 5 h; Inert atmosphere	Intermediate 702: 1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole Compound 701 (0.2 g, 1.24 mmol) was dissolved in 5 ml of 1,4-dioxane, added with 0.378 g (1.49 mmol) of bis(pinacolato)diboron, 0.365 g (3.72 mmol) of potassium acetate, and 0.11 g (0.124 mmol) of [1,1-bis(di-phenylphosphino)ferrocene]palladium chloride dichloromethane complex under the protection of nitrogen, heated to 95 °C and reacted for 5 h, and then cooled to room temperature. 15 mL of water was added, stirred for 1 h, and filtered to afford 0.114 g of solid. Yield: 44.19percent.

Reference： [1] Patent: EP3072893, 2016, A1, . Location in patent: Paragraph 0394; 0395
[2] Patent: EP2818473, 2014, A1, . Location in patent: Paragraph 0578