[ CAS No. 15001-11-3 ] {[proInfo.proName]}

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

2D 3D

Structure of 15001-11-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 15001-11-3 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 15001-11-3 ]

SDS Specification

Alternatived Products of [ 15001-11-3 ]

Product Details of [ 15001-11-3 ]

CAS No. :	15001-11-3	MDL No. :	MFCD00973936
Formula :	C₁₃H₁₅N₃O₂	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HYLAFESEWXPMFD-UHFFFAOYSA-N
M.W :	245.28	Pubchem ID :	703785
Synonyms :

Calculated chemistry of [ 15001-11-3 ] Expand+

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.23
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	69.02
TPSA :	70.14 ?2

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) :	-5.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.64
Log Po/w (XLOGP3) :	2.68
Log Po/w (WLOGP) :	1.95
Log Po/w (MLOGP) :	1.99
Log Po/w (SILICOS-IT) :	1.47
Consensus Log Po/w :	2.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.24
Solubility :	0.142 mg/ml ; 0.000579 mol/l
Class :	Soluble
Log S (Ali) :	-3.81
Solubility :	0.0384 mg/ml ; 0.000157 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.44
Solubility :	0.0884 mg/ml ; 0.000361 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.2

Safety of [ 15001-11-3 ]

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 [ 15001-11-3 ]

* 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 [ 15001-11-3 ]

[ 15001-11-3 ] Synthesis Path-Downstream 1~11

2
[ 42466-67-1 ]
[ 539-44-6 ]
[ 15001-11-3 ]

Reference： [1]Heterocyclic Communications,2005,vol. 11,p. 385 - 388

3
[ 637-60-5 ]
[ 94-05-3 ]
[ 15001-11-3 ]

Yield	Reaction Conditions	Operation in experiment
85%	With triethylamine; In ethanol; at 20 - 80℃; for 8.0h;	General procedure: To ethyl 2-cyano-3-ethoxyacrylate (2.00 g, 11.8 mmol) and 4-methoxyphenyl hydrazine hydrochloride (2.06 g, 11.8 mmol) in ethanol (75 mL) at room temperature was added triethylamine (1.65 mL, 11.8 mmol). The mixture was stirred at 80 C for 8 h. After cooling the reaction mixture to room temperature, ethanol was removed in vacuo and the residue was partitioned between ethyl acetate and water. The organic layer was dried over magnesium sulfate. The solvent was evaporated in vacuo and the residue was chromatographed on a silica gel column with a mixture of n-hexane and ethyl acetate (3:1) to give the desired product 2b (2.42 g, 78 %). 1H NMR (300 MHz, CDCl3): delta=7.76 (s, 1H), 7.42 (d, J=6.9Hz, 2H), 7.01 (d, J=6.9Hz, 2H), 5.19 (br s, 2H), 4.30 (q, J=7.1Hz, 2H), 3.82 (s, 3H), 1.36 (t, J=7.1Hz, 3H) ppm; MS (ESI): m/z: 262 [M+H+].

Reference： [1]Tetrahedron,2017,vol. 73,p. 5959 - 5973

4
[ 15001-11-3 ]
1-(p-tolyl)-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-4-one-6-carboxylic acid [ No CAS ]

Reference： [1]Tetrahedron,2017,vol. 73,p. 5959 - 5973

5
[ 17640-15-2 ]
[ 15001-11-3 ]
methyl 1-(p-tolyl)-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-4-one-6-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
43%	With hydrogenchloride; In 1,4-dioxane; at 100℃; for 14.0h;	General procedure: To ethyl 5-amino-1-phenyl-1H-pyrazole-4-carboxylate (2a, 1.60 g, 6.92 mmol) in 4N HCl in 1,4-dioxane (35 mL) at room temperature was added methyl cyanoformate (1.77 g, 20.8 mmol). The mixture was stirred at 100 C for 14 h and was cooled to room temperature. After 1,4-dioxane was removed in vacuo and the residue was partitioned between methylene chloride and water. The organic layer was dried over magnesium sulfate and was evaporated in vacuo. The residue was chromatographed on a silica gel column with a mixture of methylene chloride and ethyl acetate (7:1) to give the desired product 3a (1.47 g, 78 %).

Reference： [1]Tetrahedron,2017,vol. 73,p. 5959 - 5973

6
[ 10242-13-4 ]
[ 15001-11-3 ]
ethyl 5-(6-methyl-2-oxo-2H-chromene-3-carboxamido)-1-(p-tolyl)-1H-pyrazole-4-carboxylate [ No CAS ]