[ CAS No. 126417-86-5 ] {[proInfo.proName]}

Name: 126417-86-5|1-Methyl-3-(p-tolyl)-1H-pyrazol-5-amine|98%
Brand: Ambeed
SKU: A398782
Price: 59.0 USD
Availability: InStock
Rating: 96 (25 reviews)

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Cat. No.: {[proInfo.prAm]}

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Limited Quantity	USD 15-60
Inaccessible (Haz class 6.1), Domestic	USD 80+
Inaccessible (Haz class 6.1), International	USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic	USD 100+
Accessible (Haz class 3, 4, 5 or 8), International	USD 200+

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Structure of 126417-86-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 126417-86-5 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 126417-86-5 ]

SDS Specification

Alternatived Products of [ 126417-86-5 ]

Product Details of [ 126417-86-5 ]

CAS No. :	126417-86-5	MDL No. :	MFCD06637391
Formula :	C₁₁H₁₃N₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GTMIYUPNSLVGLF-UHFFFAOYSA-N
M.W :	187.24	Pubchem ID :	21724033
Synonyms :

Calculated chemistry of [ 126417-86-5 ]

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.18
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	58.3
TPSA :	43.84 Å²

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) :	-6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.84
Log Po/w (XLOGP3) :	1.91
Log Po/w (WLOGP) :	1.99
Log Po/w (MLOGP) :	1.85
Log Po/w (SILICOS-IT) :	1.71
Consensus Log Po/w :	1.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.72
Solubility :	0.357 mg/ml ; 0.00191 mol/l
Class :	Soluble
Log S (Ali) :	-2.45
Solubility :	0.658 mg/ml ; 0.00352 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.34
Solubility :	0.0848 mg/ml ; 0.000453 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.12

Safety of [ 126417-86-5 ]

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P301+P310	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 126417-86-5 ]

* 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 [ 126417-86-5 ]

[ 126417-86-5 ] Synthesis Path-Downstream 1~16

1
[ 126417-86-5 ]
[ 98-59-9 ]
[ 126418-06-2 ]

Reference： [1]Pharmazie,1989,vol. 44,p. 535 - 539

2
[ 78583-85-4 ]
[ 60-34-4 ]
[ 126417-86-5 ]
[ 126417-85-4 ]

Reference： [1]Pharmazie,1989,vol. 44,p. 535 - 539

3
[ 122-00-9 ]
hydroxylamine-<i>O</i>-sulfonic acid [ No CAS ]
[ 126417-86-5 ]

Reference： [1]Pharmazie,1989,vol. 44,p. 535 - 539

4
[ 50528-73-9 ]
[ 126417-86-5 ]
C₂₅H₂₄N₄O₂ [ No CAS ]

Reference： [1]ChemMedChem,2011,vol. 6,p. 1680 - 1692

5
[ 60-34-4 ]
[ 7391-28-8 ]
[ 126417-86-5 ]

Reference： [1]Journal of Medicinal Chemistry,2019
[2]ChemMedChem,2011,vol. 6,p. 1680 - 1692

Yield	Reaction Conditions	Operation in experiment
	In ethanol; for 18.0h;Reflux;	General procedure: Intermediate PI Ethyl 3 -(5 -amino-3 -tert-butyl- 1 H- yrazol- 1 - vPbenzoate [00364] To a suspension of ethyl 3-hydrazinylbenzoate hydrochloride (500 mg, 2.31 mmol) in EtOH (20 mL) was added 4,4-dimethyl-3-oxopentanenitrile (318 mg, 2.54 mmol). The reaction mixture was heated to reflux for 18 hours, then cooled to ambient temperature and concentrated in vacuo. The crude product was purified by silica column chromatography, eluting with 0-5% MeOH/DCM to yield the product as a yellow oil (154 mg, 23% yield). MS (apci) m/z = 288.2 (M+H).
	In ethanol; for 18.0h;Reflux;	General procedure: 1005481 To a suspension of ethyl 3-hydrazinylbenzoate hydrochloride (500 mg, 2.31 mmol) in EtOH (20 mL) was added 4,4-dimethyl-3-oxopentanenitrile (318 mg, 2.54 mmol). The reaction mixture was heated to reflux for 18 hours, then cooled to ambient temperature and concentrated in vacuo. The crude product was purified by silica column chromatography, eluting with 0-5% MeOH/DCM to yield the product as a yellow oil (154 mg, 23% yield).
	In ethanol; for 18.0h;Reflux;	General procedure: Intermediate PI Ethyl 3-(5-amino-3-tert-butyl-lH-pyrazol-l -vDbenzoate [00479] To a suspension of ethyl 3-hydrazinylbenzoate hydrochloride (500 mg, 2.31 mmol) in EtOH (20 mL) was added 4,4-dimethyl-3-oxopentanenitrile (318 mg, 2.54 mmol). The reaction mixture was heated to reflux for 18 hours, then cooled to ambient temperature and concentrated in vacuo. The crude product was purified by silica column chromatography, eluting with 0-5% MeOH/DCM to yield the product as a yellow oil (154 mg, 23% yield). MS (apci) m/z = 288.2 (M+H).

	In ethanol; for 16.0h;Reflux;	General procedure: To a suspension of ethyl 3-hydrazinylbenzoate hydrochloride (500 mg, 2.31 mmol) in EtOH (20 mL) was added 4,4-dimethyl-3-oxopentanenitrile (318 mg, 2.54 mmol). The reaction mixture was heated to reflux for 18 hours, then cooled to ambient temperature and concentrated in vacuo. The crude product was purified by silica column chromatography, eluting with 0-5% MeOH/DCM to yield the product as a yellow oil (154 mg, 23% yield). MS (apci) m/z = 288.2 (M+H).
	In ethanol; for 18.0h;Reflux;	General procedure: Intermediate P1 Ethyl 3 -(5 -amino-3 -tert-butyl- 1 H-pyrazol- 1 -yl)benzoate1006771 To a suspension of ethyl 3-hydrazinylbenzoate hydrochloride (500 mg, 2.31 mmol) in EtOH (20 mL) was added 4,4-dimethyl-3-oxopentanenitrile (318 mg, 2.54 mmol). The reaction mixture was heated to reflux for 18 hours, then cooled to ambient temperature and concentrated in vacuo. The crude product was purified by silica column chromatography, eluting with 0-5% MeOH/DCM to yield the product as a yellow oil (154 mg, 23% yield). MS (apci) mlz = 288.2 (M+H).
	In ethanol; for 18.0h;Reflux;	General procedure: To a suspension of ethyl 3-hydrazinylbenzoate hydrochloride (500 mg, 2.31 mmol) in EtOH (20 mL) was added 4,4-dimethyl-3-oxopentanenitrile (318 mg, 2.54 mmol). The reaction mixture was heated to reflux for 18 hours, then cooled to ambient temperature and concentrated in vacuo. The crude product was purified by silica column chromatography, eluting with 0-5% MeOH/DCM to yield the product as a yellow oil (154 mg, 23% yield). MS (apci) m/z = 288.2 (M+H).

7
[ 123-11-5 ]
[ 126417-86-5 ]
C₁₉H₁₉N₃O [ No CAS ]

Reference： [1]Organic Letters,2014,vol. 16,p. 4126 - 4129

8
[ 123-11-5 ]
[ 126417-86-5 ]
C₂₇H₂₉N₃O₃ [ No CAS ]

Reference： [1]Organic Letters,2014,vol. 16,p. 4126 - 4129

9
[ 126417-86-5 ]
2,4-bis(methoxymethoxy)-6-((1-methyl-3-(p-tolyl)-1H-pyrazol-5-yl)amino)benzoic acid [ No CAS ]