Name: N-(2-Methyl-5-nitrophenyl)-4-(3-pyridinyl)-2-thiazolamine
SKU: 1048007-94-8

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Basic Information

Molecular Structure:
CAS No.:	1048007-94-8
Name:	N-(2-Methyl-5-nitrophenyl)-4-(3-pyridinyl)-2-thiazolamine
Article Data:	3

Formula:	C₁₅H₁₂N₄O₂S
Molecular Weight:	312.352
Synonyms:	N-(2-Methyl-5-nitrophenyl)-4-(pyridin-3-yl)thiazol-2-amine;
Density:	1.389 g/cm³
Boiling Point:	519.26 °C at 760 mmHg
Flash Point:	267.839 °C
PSA:	115.10000
LogP:	4.11040

Synthetic route

: 6221-12-1
3-Bromoacetylpyridine

: 72621-59-1
1-acetyl-3-(2-methyl-5-nitro-phenyl)-thiourea

: 1048007-94-8
N-(2-methyl-5-nitrophenyl)-4-(pyridin-3-yl)thiazol-2-amine

Conditions

Conditions	Yield
With potassium carbonate In methanol at 25 - 30℃; for 4h;	95%

: 1147550-11-5
ammonium thiocyanate

: 17694-68-7
3-(2-bromoacetyl)pyridine hydrobromide

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

: 1048007-94-8
N-(2-methyl-5-nitrophenyl)-4-(pyridin-3-yl)thiazol-2-amine

Conditions

Conditions	Yield
Stage #1: ammonium thiocyanate; 2-methyl-5-nitroaniline With acetyl chloride Stage #2: 3-(2-bromoacetyl)pyridine hydrobromide With potassium carbonate

...Expand

: N-(2-methyl-5-nitrophenyl)-4-bromothiazol-2-amine

: 1692-25-7
3-pyridylboronic acid

: 1048007-94-8
N-(2-methyl-5-nitrophenyl)-4-(pyridin-3-yl)thiazol-2-amine

Conditions

Conditions	Yield
With bis-triphenylphosphine-palladium(II) chloride; potassium carbonate In 1,4-dioxane; water for 10h; Inert atmosphere; Reflux;	0.9 g

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

: 1048007-94-8
N-(2-methyl-5-nitrophenyl)-4-(pyridin-3-yl)thiazol-2-amine

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: potassium carbonate; tris-(dibenzylideneacetone)dipalladium(0); 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene / toluene / 100 °C / Inert atmosphere 2: potassium carbonate; bis-triphenylphosphine-palladium(II) chloride / water; 1,4-dioxane / 10 h / Inert atmosphere; Reflux View Scheme

: 1048007-94-8
N-(2-methyl-5-nitrophenyl)-4-(pyridin-3-yl)thiazol-2-amine

: 660837-08-1
N1-[4-(pyridin-3-yl)-1,3-thiazol-2-yl]-6-methyl-1,3-phenylenediamine

Conditions

Conditions	Yield
With hydrogen; nickel In tetrahydrofuran; methanol at 40 - 45℃; under 3677.86 Torr; for 2h;	85%
With acetic acid; zinc
With hydrogenchloride; tin(ll) chloride In water at 20℃; for 6h; Cooling with ice;	0.375 g

: 1048007-94-8
N-(2-methyl-5-nitrophenyl)-4-(pyridin-3-yl)thiazol-2-amine

: N-(4-methyl-3-{[4-(pyridin-3-yl)-thiazol-2-yl]amino}phenyl)-2,3,5,6,8,9-hexahydro-1,4,7,10-benzotetraoxacyclododecine-12-carboxamide

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: tin(ll) chloride; hydrogenchloride / water / 6 h / 20 °C / Cooling with ice 2: lithium hexamethyldisilazane / tetrahydrofuran / 20 °C / Cooling with ice View Scheme

: 1048007-94-8
N-(2-methyl-5-nitrophenyl)-4-(pyridin-3-yl)thiazol-2-amine

: 1-(dimethylamino)-N-(4-methyl-3-{[4-(pyridin-3-yl)-thiazol-2-yl]amino}phenyl)-2,3-dihydro-1H-indene-5-carboxamide

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: tin(ll) chloride; hydrogenchloride / water / 6 h / 20 °C / Cooling with ice 2: lithium hexamethyldisilazane / tetrahydrofuran / 20 °C / Cooling with ice View Scheme

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Specification

The N-(2-Methyl-5-nitrophenyl)-4-(3-pyridinyl)-2-thiazolamine, with the CAS registry number 1048007-94-8, is also known as N-(2-Methyl-5-nitrophenyl)-4-(pyridin-3-yl)thiazol-2-amine. This chemical's molecular formula is C₁₅H₁₂N₄O₂S and molecular weight is 312.35. What's more, its systematic name is N-(2-Methyl-5-nitrophenyl)-4-(3-pyridinyl)-1,3-thiazol-2-amine.

Physical properties of N-(2-Methyl-5-nitrophenyl)-4-(3-pyridinyl)-2-thiazolamine are: (1)ACD/LogP: 3.617; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.62; (4)ACD/LogD (pH 7.4): 3.62; (5)ACD/BCF (pH 5.5): 329.37; (6)ACD/BCF (pH 7.4): 330.11; (7)ACD/KOC (pH 5.5): 2205.40; (8)ACD/KOC (pH 7.4): 2210.33; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 111.87 Å²; (13)Index of Refraction: 1.692; (14)Molar Refractivity: 86.157 cm³; (15)Molar Volume: 224.803 cm³; (16)Polarizability: 34.155×10^-24cm³; (17)Surface Tension: 65.1019973754883 dyne/cm; (18)Density: 1.389 g/cm³; (19)Flash Point: 267.839 °C; (20)Enthalpy of Vaporization: 79.198 kJ/mol; (21)Boiling Point: 519.26 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Cc1ccc(cc1Nc2nc(cs2)c3cccnc3)[N+](=O)[O-]
(2)Std. InChI: InChI=1S/C15H12N4O2S/c1-10-4-5-12(19(20)21)7-13(10)17-15-18-14(9-22-15)11-3-2-6-16-8-11/h2-9H,1H3,(H,17,18)
(3)Std. InChIKey: SDDODIFTQFSODB-UHFFFAOYSA-N