[ CAS No. 1015845-73-4 ]

Name: 1015845-73-4|4-(4-(tert-Butyl)phenyl)-1H-pyrazol-3-amine|97%
Brand: Ambeed
SKU: A121009
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Quality Control of [ 1015845-73-4 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1015845-73-4 ]

SDS Specification

Alternatived Products of [ 1015845-73-4 ]

Product Details of [ 1015845-73-4 ]

CAS No. :	1015845-73-4	MDL No. :	MFCD06634630
Formula :	C₁₃H₁₇N₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SELQUBRQCXVHRE-UHFFFAOYSA-N
M.W :	215.29	Pubchem ID :	2989743
Synonyms :

Calculated chemistry of [ 1015845-73-4 ]

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.31
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	67.7
TPSA :	54.7 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.68
Log Po/w (XLOGP3) :	3.17
Log Po/w (WLOGP) :	2.96
Log Po/w (MLOGP) :	2.4
Log Po/w (SILICOS-IT) :	2.99
Consensus Log Po/w :	2.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.55
Solubility :	0.0609 mg/ml ; 0.000283 mol/l
Class :	Soluble
Log S (Ali) :	-3.99
Solubility :	0.0221 mg/ml ; 0.000102 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.61
Solubility :	0.00527 mg/ml ; 0.0000245 mol/l
Class :	Moderately soluble

Medicinal Chemistry

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

Safety of [ 1015845-73-4 ]

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 [ 1015845-73-4 ]

* 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.

Downstream synthetic route of [ 1015845-73-4 ]

[ 1015845-73-4 ] Synthesis Path-Downstream 1~12

1
[ 19617-43-7 ]
[ 1015845-73-4 ]
C₁₈H₂₃N₃O₃ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In N,N-dimethyl-formamide; at 20℃; for 12.0h;	General procedure: To a fine suspension of 1 mmol of the corresponding amine in 3 ml of anhydrous DMF was added 1 mmol of ethoxycarbonylisocyanate. After stirring the mixture for 12 h at room temperature, 30 ml of cold water was added. The precipitated product was filtered, washed with cold water and recrystallized from acetonitrile.

Reference： [1]European Journal of Medicinal Chemistry,2013,vol. 65,p. 1 - 11

2
[ 1015845-73-4 ]
[ 16182-04-0 ]
C₁₈H₂₃N₃O₂S [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In N,N-dimethyl-formamide; at 20℃; for 1.0h;	General procedure: To a fine suspension of 1 mmol of the corresponding amine in 3 ml of anhydrous DMF was added 1 mmol of ethoxycarbonylisothiocyanate. After stirring the mixture for 1 h at room temperature, 30 ml of cold water was added. The precipitated product was filtered, washed with cold water and recrystallized from ethanol.

Reference： [1]European Journal of Medicinal Chemistry,2013,vol. 65,p. 1 - 11

3
[ 1015845-73-4 ]
[ 1448466-70-3 ]

Reference： [1]European Journal of Medicinal Chemistry,2013,vol. 65,p. 1 - 11

4
[ 1015845-73-4 ]
[ 1448466-54-3 ]

Reference： [1]European Journal of Medicinal Chemistry,2013,vol. 65,p. 1 - 11

5
[ 1015845-73-4 ]
[ 16182-04-0 ]
[ 1448466-70-3 ]