CAS No.886230-76-8,(E)-3-[2-(Pyridin-2-yl)ethenyl]-1-(tetrahydro-2H-pyran-2-yl)-1H-indazol-6-amine Suppliers

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Basic Information

Molecular Structure:
CAS No.:	886230-76-8
Name:	(E)-3-[2-(Pyridin-2-yl)ethenyl]-1-(tetrahydro-2H-pyran-2-yl)-1H-indazol-6-amine
Article Data:	8

Formula:	C₁₉H₂₀N₄O
Molecular Weight:	320.394
Synonyms:	3-[(E)-2-(2-pyridyl)vinyl]-1-tetrahydropyran-2-yl-indazol-6-amine;
Density:	1.293 g/cm³
Boiling Point:	562.828 °C at 760 mmHg
Flash Point:	294.188 °C
PSA:	65.96000
LogP:	4.46420

Synthetic route

: 886230-75-7
(Ε)-6-nitro-3-[2-(pyridin-2-yl)ethenyl]-1-(tetrahydro-2H-pyran-2-yl)indazole

: 886230-76-8
(Ε)-6-amino-3-[2-(pyridin-2-yl)ethenyl]-1-(tetrahydro-2H-pyran-2-yl)indazole

Conditions

Conditions	Yield
With sodiumsulfide nonahydrate In methanol at 65℃; for 3h; Temperature;	94.38%
With iron; ammonium chloride In ethanol; water at 50℃; for 2 - 8h;	91.8%
With iron; ammonium chloride In ethanol; water at 50℃; for 2 - 8h;	91.8%

: 7597-18-4
6-nitroindazole

: 886230-76-8
(Ε)-6-amino-3-[2-(pyridin-2-yl)ethenyl]-1-(tetrahydro-2H-pyran-2-yl)indazole

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: potassium carbonate; iodine / N,N-dimethyl-formamide / 25 °C 2: methanesulfonic acid / dichloromethane; tetrahydrofuran / 5 h / 25 °C 3: N-ethyl-N,N-diisopropylamine; tris-(o-tolyl)phosphine / N,N-dimethyl-formamide / 12 h / 100 °C 4: ammonium chloride; iron / ethanol; water / 2 h / 50 °C View Scheme
Multi-step reaction with 5 steps 1.1: potassium carbonate; iodine / N,N-dimethyl-formamide / 25 - 60 °C 2.1: potassium carbonate / N,N-dimethyl-formamide / 2.5 h / 60 °C 3.1: potassium carbonate; 1,10-Phenanthroline; copper(l) iodide / N,N-dimethyl-formamide / 8 h / 60 - 100 °C / Inert atmosphere 3.2: 60 °C 4.1: methanesulfonic acid / tetrahydrofuran / 6 h / Reflux 5.1: sodiumsulfide nonahydrate / water; methanol / 60 °C View Scheme
Multi-step reaction with 4 steps 1.1: 2,3-dicyano-5,6-dichloro-p-benzoquinone / acetonitrile / 2 h / 82 °C 2.1: sodium hydroxide; iodine / N,N-dimethyl-formamide / 14 h / 10 - 25 °C 2.2: 0.5 h / 20 °C 3.1: N-ethyl-N,N-diisopropylamine; tris-(o-tolyl)phosphine; palladium dichloride / N,N-dimethyl-formamide / 12 h / 100 °C / Inert atmosphere 4.1: ammonium chloride; iron / water; ethanol / 2 h / 50 °C View Scheme
Multi-step reaction with 4 steps 1: iodine; potassium carbonate 2: methanesulfonic acid 3: N-ethyl-N,N-diisopropylamine; palladium diacetate; tris-(o-tolyl)phosphine 4: iron; ammonium chloride View Scheme
Multi-step reaction with 4 steps 1.1: trichlorophosphate / 5 h / 60 - 102 °C 2.1: methanesulfonic acid / dichloromethane / 6 h / 20 - 25 °C 3.1: sodium hydroxide / 1 h / 0 - 5 °C 3.2: 2 h / 20 °C 4.1: ammonium chloride; iron / ethanol; water / 6 h / 45 - 50 °C View Scheme

: 70315-70-7
3-iodo-6-nitro-1H-indazole

: 886230-76-8
(Ε)-6-amino-3-[2-(pyridin-2-yl)ethenyl]-1-(tetrahydro-2H-pyran-2-yl)indazole

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: methanesulfonic acid / dichloromethane; tetrahydrofuran / 5 h / 25 °C 2: N-ethyl-N,N-diisopropylamine; tris-(o-tolyl)phosphine / N,N-dimethyl-formamide / 12 h / 100 °C 3: ammonium chloride; iron / ethanol; water / 2 h / 50 °C View Scheme
Multi-step reaction with 4 steps 1.1: potassium carbonate / N,N-dimethyl-formamide / 2.5 h / 60 °C 2.1: potassium carbonate; 1,10-Phenanthroline; copper(l) iodide / N,N-dimethyl-formamide / 8 h / 60 - 100 °C / Inert atmosphere 2.2: 60 °C 3.1: methanesulfonic acid / tetrahydrofuran / 6 h / Reflux 4.1: sodiumsulfide nonahydrate / water; methanol / 60 °C View Scheme
Multi-step reaction with 3 steps 1: methanesulfonic acid 2: N-ethyl-N,N-diisopropylamine; palladium diacetate; tris-(o-tolyl)phosphine 3: iron; ammonium chloride View Scheme

: 886230-74-6
3-iodo-6-nitro-1-(tetrahydro-2H-pyran-2-yl)-1H-indazole

: 886230-76-8
(Ε)-6-amino-3-[2-(pyridin-2-yl)ethenyl]-1-(tetrahydro-2H-pyran-2-yl)indazole

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: N-ethyl-N,N-diisopropylamine; tris-(o-tolyl)phosphine / N,N-dimethyl-formamide / 12 h / 100 °C 2: ammonium chloride; iron / ethanol; water / 2 h / 50 °C View Scheme
Multi-step reaction with 2 steps 1: N-ethyl-N,N-diisopropylamine; tris-(o-tolyl)phosphine; palladium dichloride / N,N-dimethyl-formamide / 12 h / 100 °C / Inert atmosphere 2: ammonium chloride; iron / water; ethanol / 2 h / 50 °C View Scheme

: (E)-6-nitro-3-[(2-pyridin-2-yl)vinyl]-1H-indazole

: 886230-76-8
(Ε)-6-amino-3-[2-(pyridin-2-yl)ethenyl]-1-(tetrahydro-2H-pyran-2-yl)indazole

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: methanesulfonic acid / tetrahydrofuran / 6 h / Reflux 2: sodiumsulfide nonahydrate / water; methanol / 60 °C View Scheme

: 1-acetyl-3-iodine-6-nitroindazole

: 886230-76-8
(Ε)-6-amino-3-[2-(pyridin-2-yl)ethenyl]-1-(tetrahydro-2H-pyran-2-yl)indazole

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1.1: potassium carbonate; 1,10-Phenanthroline; copper(l) iodide / N,N-dimethyl-formamide / 8 h / 60 - 100 °C / Inert atmosphere 1.2: 60 °C 2.1: methanesulfonic acid / tetrahydrofuran / 6 h / Reflux 3.1: sodiumsulfide nonahydrate / water; methanol / 60 °C View Scheme

: 150187-67-0
6-nitro-1-(tetrahydro-2H-pyran-2-yl)-1H-indazole

: 886230-76-8
(Ε)-6-amino-3-[2-(pyridin-2-yl)ethenyl]-1-(tetrahydro-2H-pyran-2-yl)indazole

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1.1: sodium hydroxide; iodine / N,N-dimethyl-formamide / 14 h / 10 - 25 °C 1.2: 0.5 h / 20 °C 2.1: N-ethyl-N,N-diisopropylamine; tris-(o-tolyl)phosphine; palladium dichloride / N,N-dimethyl-formamide / 12 h / 100 °C / Inert atmosphere 3.1: ammonium chloride; iron / water; ethanol / 2 h / 50 °C View Scheme

: 110-87-2
3,4-dihydro-2H-pyran

: 886230-76-8
(Ε)-6-amino-3-[2-(pyridin-2-yl)ethenyl]-1-(tetrahydro-2H-pyran-2-yl)indazole

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1.1: 2,3-dicyano-5,6-dichloro-p-benzoquinone / acetonitrile / 2 h / 82 °C 2.1: sodium hydroxide; iodine / N,N-dimethyl-formamide / 14 h / 10 - 25 °C 2.2: 0.5 h / 20 °C 3.1: N-ethyl-N,N-diisopropylamine; tris-(o-tolyl)phosphine; palladium dichloride / N,N-dimethyl-formamide / 12 h / 100 °C / Inert atmosphere 4.1: ammonium chloride; iron / water; ethanol / 2 h / 50 °C View Scheme

Yield

Multi-step reaction with 4 steps
1.1: 2,3-dicyano-5,6-dichloro-p-benzoquinone / acetonitrile / 2 h / 82 °C
2.1: sodium hydroxide; iodine / N,N-dimethyl-formamide / 14 h / 10 - 25 °C
2.2: 0.5 h / 20 °C
3.1: N-ethyl-N,N-diisopropylamine; tris-(o-tolyl)phosphine; palladium dichloride / N,N-dimethyl-formamide / 12 h / 100 °C / Inert atmosphere
4.1: ammonium chloride; iron / water; ethanol / 2 h / 50 °C
View Scheme

: C19H18N4O3

: 886230-76-8
(Ε)-6-amino-3-[2-(pyridin-2-yl)ethenyl]-1-(tetrahydro-2H-pyran-2-yl)indazole

Conditions

Conditions	Yield
With iron; ammonium chloride

: 99-55-8
2-methyl-5-nitroaniline

: 886230-76-8
(Ε)-6-amino-3-[2-(pyridin-2-yl)ethenyl]-1-(tetrahydro-2H-pyran-2-yl)indazole

Conditions

Conditions	Yield
Multi-step reaction with 5 steps 1: sodium nitrite; acetic acid 2: iodine; potassium carbonate 3: methanesulfonic acid 4: N-ethyl-N,N-diisopropylamine; palladium diacetate; tris-(o-tolyl)phosphine 5: iron; ammonium chloride View Scheme

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Specification

The (E)-3-[2-(Pyridin-2-yl)ethenyl]-1-(tetrahydro-2H-pyran-2-yl)-1H-indazol-6-amine has the CAS registry number 886230-76-8. This chemical's molecular formula is C₁₉H₂₀N₄O and molecular weight is 320.39. What's more, its systematic name is 3-[(E)-2-(2-pyridyl)vinyl]-1-tetrahydropyran-2-yl-indazol-6-amine.

Physical properties of (E)-3-[2-(Pyridin-2-yl)ethenyl]-1-(tetrahydro-2H-pyran-2-yl)-1H-indazol-6-amine are: (1)ACD/LogP: 2.021; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.98; (4)ACD/LogD (pH 7.4): 2.02; (5)ACD/BCF (pH 5.5): 18.23; (6)ACD/BCF (pH 7.4): 20.19; (7)ACD/KOC (pH 5.5): 269.94; (8)ACD/KOC (pH 7.4): 298.95; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 65.96 Å²; (13)Index of Refraction: 1.676; (14)Molar Refractivity: 93.282 cm³; (15)Molar Volume: 247.852 cm³; (16)Polarizability: 36.98×10^-24cm³; (17)Surface Tension: 52.996 dyne/cm; (18)Density: 1.293 g/cm³; (19)Flash Point: 294.188 °C; (20)Enthalpy of Vaporization: 84.602 kJ/mol; (21)Boiling Point: 562.828 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: c1ccnc(c1)/C=C/c2c3ccc(cc3n(n2)C4CCCCO4)N
(2)Std. InChI: InChI=1S/C19H20N4O/c20-14-7-9-16-17(10-8-15-5-1-3-11-21-15)22-23(18(16)13-14)19-6-2-4-12-24-19/h1,3,5,7-11,13,19H,2,4,6,12,20H2/b10-8+
(3)Std. InChIKey: NSPUYMWXWXSVAJ-CSKARUKUSA-N