[ CAS No. 6086-21-1 ] {[proInfo.proName]}

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2D 3D

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Quality Control of [ 6086-21-1 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 6086-21-1 ]

SDS Specification

Alternatived Products of [ 6086-21-1 ]

Product Details of [ 6086-21-1 ]

CAS No. :	6086-21-1	MDL No. :	MFCD01076192
Formula :	C₃H₅N₃	Boiling Point :	No data available
Linear Structure Formula :	C₂H₂N₃(CH₃)	InChI Key :	MWZDIEIXRBWPLG-UHFFFAOYSA-N
M.W :	83.09	Pubchem ID :	22459
Synonyms :

Calculated chemistry of [ 6086-21-1 ] Expand+

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.33
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	21.28
TPSA :	30.71 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.94
Log Po/w (XLOGP3) :	0.0
Log Po/w (WLOGP) :	-0.18
Log Po/w (MLOGP) :	-0.58
Log Po/w (SILICOS-IT) :	0.18
Consensus Log Po/w :	0.07

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.97
Solubility :	8.87 mg/ml ; 0.107 mol/l
Class :	Very soluble
Log S (Ali) :	-0.2
Solubility :	52.9 mg/ml ; 0.637 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.31
Solubility :	40.5 mg/ml ; 0.488 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.18

Safety of [ 6086-21-1 ]

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H227-H315-H319-H335	Packing Group:
GHS Pictogram:

Application In Synthesis of [ 6086-21-1 ]

* 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.

Upstream synthesis route of [ 6086-21-1 ]
Downstream synthetic route of [ 6086-21-1 ]

[ 6086-21-1 ] Synthesis Path-Upstream 1~4

1
[ 288-88-0 ]
[ 74-88-4 ]
[ 6086-21-1 ]
[ 10570-40-8 ]

Reference： [1] Bulletin des Societes Chimiques Belges, 1988, vol. 97, # 8-9, p. 573 - 598
[2] Tetrahedron Letters, 2000, vol. 41, # 8, p. 1297 - 1301
[3] Acta Chemica Scandinavica, 1990, vol. 44, # 10, p. 1050 - 1057

2
[ 288-88-0 ]
[ 77-78-1 ]
[ 6086-21-1 ]
[ 10570-40-8 ]

Reference： [1] Acta Chemica Scandinavica, 1990, vol. 44, # 10, p. 1050 - 1057

3
[ 21034-55-9 ]
[ 74-88-4 ]
[ 288-88-0 ]
[ 6086-21-1 ]
[ 10570-40-8 ]

Reference： [1] Russian Journal of Organic Chemistry, 1995, vol. 31, # 8, p. 1118 - 1121[2] Zhurnal Organicheskoi Khimii, 1995, vol. 31, # 8, p. 1227 - 1230

4
[ 288-88-0 ]
[ 616-38-6 ]
[ 6086-21-1 ]
[ 10570-40-8 ]

Reference： [1] Organometallics, 2012, vol. 31, # 12, p. 4565 - 4573

[ 6086-21-1 ] Synthesis Path-Downstream 1~10

1
[ 288-88-0 ]
[ 74-88-4 ]
[ 6086-21-1 ]

Yield	Reaction Conditions	Operation in experiment
10.5 g (58%)	With sodium methylate; sodium; In methanol; dichloromethane; chloroform;	(a) To a stirred solution of sodium methoxide (from 5 g of sodium, 0.218 mol) in 120 ml of methanol under argon was added 1,2,4-triazole (15 g, 0.217 mol) at 0° C. and then 30.9 g (0.217 mol) of methyl iodide, and the mixture was stirred at room temperature for 24 h. The solvent was concencentrated in vacuo, the residue was extracted with 80 ml of hot benzene and then with chloroform (3*80 ml). Upon removal of the solvent in vacuo, 25.4 g of a white gum was isolated and the gum was dissolved in methylene chloride, filtered, and the filtrate was concentrated to yield an oil. The oil was distilled (80°-90° C./10-15 mm) to afford 10.5 g (58percent) of 1-methyl-1,2,4-triazole.
	With sodium methylate; In methanol; benzene;	Preparation 20-1) To a solution of 1,2,4-triazole (100 g) in methanol (200 ml) was added 28percent sodium methoxide in methanol solution (278.3 ml), followed by iodomethane (205.5 g) and the solution was warmed to 40° C. for 18 hours. The solution was concentrated in vacuo to remove methanol then treated with benzene (150 ml), warmed to 70° C. and decanted. This was repeated with 3*150 ml portions of chloroform. The combined organic layer was concentrated in vacuo to ca. 100 ml and the white precipitate was removed by filtration. After evaporation of the filtrate the resulting red liquid residue was distilled at atmospheric pressure to give 1-methyl-1,2,4-triazole (71.45 g) as a colorless liquid that solidified in the refrigerator. bp: 175°-180° C. IR (Neat): 3100, 2950 cm-1NMR (CDCl3, delta): 3.95 (3H, s), 7.94 (1H, s), 8.05 (1H, s)EI-Mass (m/z): 83 (M+)
	In tetrahydrofuran; methanol;	REFERENCE EXAMPLE 31 (S)2-Amino-4-methyl-(S)1-(1-methyl-1H-1,2,4-triazol-5-yl)-pentan-1-ol and (S)2-Amino-4-methyl-(R)1-(1-methyl-1H-1,2,4-triazol-5-yl)-pentan-1-ol To a suspension of 15.2 g of sodium hydride (60percent in oil) (washed with hexane) in 100 ml of tetrahydrofuran under argon was added slowly at 0° to 10° C. a solution of 25 g of 1,2,4-triazol in 100 ml of methanol. To this solution was added dropwise 25 ml of methyl iodide over 0.5 hour. The mixture was stirred at 0° C. for 1 hour and then refluxed for 15 minutes. The solution was concentrated under reduced pressure until sodium iodide began to precipitate. The mixture was diluted with 100 ml each of ether and dichloromethane, filtered and the filtrate concentrated to dryness. The residual solid was triturated with dichloromethane (100 ml) and filtered. The filtrate was dried over molecular sieves (3A) and passed through a thin pad of hydrous magnesium silicate. The solvent was removed under vacuum and the residue sublimed to give 7.72 g of 1-methyl-1,2,4-triazole, mp 18°-20° C.

	In tetrahydrofuran; methanol;	Reference Example 60 (S)-2-Amino-4-methyl-(R)-1-(1-methyl-1H-1,2,4-triazol-5-yl)pentan-1-ol To a suspension of 15.2 g of sodium hydride (60percent in oil)(washed with hexane) in 100 ml of tetrahydrofuran under argon was added slowly at 0° to 10°C a solution of 25 g of 1,2,4-triazole in 100 ml of methanol. To this solution was added dropwise 25 ml of methyl iodide over 0.5 hour. The mixture was stirred at 0°C for one hour and then refluxed for 15 minutes. The solution was concentrated under reduced pressure until sodium iodide began to precipitate. The mixture was diluted with 100 ml each of ether and dichloromethane, filtered and the filtrate concentrated to dryness. The residual solid was triturated with dichloromethane (100 ml) and filtered. The filtrate was dried over molecular sieves (3A) and passed through a thin pad of hydrous magnesium silicate. The solvent was removed under vacuum and the residue sublimed to give 7.72 g of 1-methyl-1,2,4-triazole, mp 18-20°C.
	With sodium; In methanol; chloroform; benzene;	1-Methyl-1,2,4-triazole Sodium (1.9 g, 83 mmol) was dissolved in MeOH (35 mL), allowed to cool to RT, then 1,2,4-triazole (5.7 g, 83 mmol) was added. The solution was cooled in an ice-water bath, then iodomethane (5.1 mL, 11.6 g, 82 mmol) was added dropwise. The reaction was allowed to warm to RT, stoppered, then heated at 38° C. overnight. The reaction was concentrated, then treated with hot benzene (25 mL) which resulted in the formation of white solids. Those solids were slurried in hot CHCl3 (25 ML) and filtered off. The CHCl3 slurry was repeated twice, the three filtrates combined, concentrated, and distlled (37-40° C./8 mm). Recovered 2.6 g (38percent). 1H NMR (CDCl3) delta8.05 (s, 1H), 7.93 (s, 1H), 3.96 (s, 3H).
		Intermediate 281 -Methyl-1 H-1 ,2,4-triazole <n="101"/> In a microwave vial sodium methoxide (2.34g) was dissolved in methanol (10ml), 1 H- 1 ,2,4-triazole (3g) was added and the mixture was cooled to 5-1O0C. Methyl iodide (3.26ml) was added and the mixture was heated under microwave irradiation at 800C for 45min. The solvent was removed in vacuo. The oil was allowed to stand for 2h at RT until a solid was formed. To the solid, DCM was added, the DCM was decanted and the solvent was removed in vacuo. The residue was purified by flash chromatography on silica gel (100g silica) eluting with a gradient of 0-25percent methanol in DCM over 40min to give the title compound (1.19g) as a yellow oil. 1H NMR: (400MHz, DMSO) delta 8.45 (1 H, s), 7.95 (1 H, s), 3.85 (3H, s)

Reference： [1]Chemical Communications,2013,vol. 49,p. 5316 - 5318
[2]Synthetic Communications,2008,vol. 38,p. 738 - 745
[3]Chemical Communications,2013,vol. 49,p. 6513 - 6515
[4]Chemical Communications,2013,vol. 49,p. 6510 - 6512
[5]Tetrahedron,1990,vol. 46,p. 3211 - 3232
[6]Gazzetta Chimica Italiana,1905,vol. 35 I,p. 375
[7]Journal of Organic Chemistry,2002,vol. 67,p. 9340 - 9345
[8]Patent: US5569655,1996,A
[9]Patent: US5608056,1997,A
[10]Patent: US5106835,1992,A
[11]Patent: EP376040,1990,A3
[12]Patent: US6204293,2001,B1
[13]Dalton Transactions,2010,vol. 39,p. 4295 - 4301
[14]Patent: WO2009/147188,2009,A1 .Location in patent: Page/Page column 98-99

2
[ 5201-50-3 ]
[ 77287-34-4 ]
[ 6086-21-1 ]

Reference： [1]Gazzetta Chimica Italiana,1905,vol. 35 I,p. 386

3
[ 288-88-0 ]
[ 77-78-1 ]
[ 6086-21-1 ]
[ 10570-40-8 ]

Reference： [1]Acta Chemica Scandinavica,1990,vol. 44,p. 1050 - 1057

4
[ 288-88-0 ]
[ 74-88-4 ]
[ 6086-21-1 ]
[ 10570-40-8 ]

Reference： [1]Bulletin des Societes Chimiques Belges,1988,vol. 97,p. 573 - 598
[2]Tetrahedron Letters,2000,vol. 41,p. 1297 - 1301
[3]Acta Chemica Scandinavica,1990,vol. 44,p. 1050 - 1057

5
[ 6086-21-1 ]
[ 18925-69-4 ]
1-(2-Methyl-2H-[1,2,4]triazol-3-yl)-2-phenyl-ethanone [ No CAS ]