864864-86-8 ((Dfmti)

快速询单

结构式：

DfmtiMOL文件

CAS号：

864864-86-8

英文名称：

Dfmti

分子式：

C₂₀H₁₈F₂N₄O

分子量：

368.379930973053

简介：

DFMTI能够完全阻止rmGlu1 L757V谷氨酸反应。

Dfmti(864864-86-8)名称与标识符

名称

中文别名：

DFMTI;

英文别名：

1H-Isoindol-1-one,5-[1-(2,4-difluorophenyl)-5-methyl-1H-1,2,3-triazol-4-yl]-2,3-dihydro-2-(1-methylethyl)-;DFMTI;MK 5435;MK-5435;5-[1-(2,4-difluorophenyl)-5-methyltriazol-4-yl]-2-propan-2-yl-3H-isoindol-1-one;GTPL6335;KKZVYGIANGOHBS-UHFFFAOYSA-N;BDBM50301804;L023906;Q27086864;2-Isopropyl-5-[1-(2,4-difluorophenyl)-5-methyl-1H-1,2,3-triazole-4-yl]isoindoline-1-one;5-[1-(2,4-difluorophenyl)-5-methyltriazol-4-yl]-2-propan-2-yl-3H-isoindol-1-one.;5-(1-(2,4-difluorophenyl)-5-methyl-1H-1,2,3-triazol-4-yl)-2-isopropylisoindolin-;5-[1-(2,4-Difluorophenyl)-5-methyl-1H-1,2,3-triazol-4-yl]-2,3-dihydro-2-(1-methylethyl)-1H-isoindol-1-one (ACI);SCHEMBL1500017;5-(1-(2,4-difluorophenyl)-5-methyltriazol-4-yl)-2-propan-2-yl-3H-isoindol-1-one;5-[1-(2,4-difluorophenyl)-5-methyl-1,2,3-triazol-4-yl]-2-isopropyl-3H-isoindol-1-one;4-(2-isopropyl-1-oxo-isoindoline-5-yl)-1-(2,4-difluorophenyl)-5-methyl-1H-[1,2,3]triazole;CS-5849;5-(1-(2,4-difluorophenyl)-5-methyl-1H-1,2,3-triazol-4-yl)-2-isopropylisoindolin-1-one;864864-86-8;CHEMBL579062;F85429;HY-100404;AKOS032944969;MS-25899;

标识符

InChIKey：

KKZVYGIANGOHBS-UHFFFAOYSA-N

Inchi：

1S/C20H18F2N4O/c1-11(2)25-10-14-8-13(4-6-16(14)20(25)27)19-12(3)26(24-23-19)18-7-5-15(21)9-17(18)22/h4-9,11H,10H2,1-3H3

SMILES：

FC1C=C(C=CC=1N1C(C)=C(C2C=CC3C(N(C(C)C)CC=3C=2)=O)N=N1)F

Dfmti(864864-86-8)物化性质

计算特性

精确分子量 : 368.14486753g/mol
氢键供体数量 : 0
氢键受体数量 : 5
可旋转化学键数量 : 3
同位素质量 : 368.14486753g/mol
重原子数量 : 27
复杂度 : 562
同位素原子数量 : 0
确定原子立构中心数量 : 0
不确定原子立构中心数量 : 0
确定化学键立构中心数量 : 0
不确定化学键立构中心数量 : 0
共价键单元数量 : 1
疏水参数计算参考值（XlogP） : 3.4
拓扑分子极性表面积 : 51

Dfmti(864864-86-8)安全信息

储存条件： Powder -20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month

Dfmti(864864-86-8)推荐厂家更多厂家(6)

公司名称	手机号/电话	联系人	QQ	询单
上海源叶生物科技有限公司	15026964105 15026964105	汤思磊	2881489226	询单
上海瀚思化工有限公司	18939883912 021-34536277	顾经理	3003949364	询单
MedChemExpress（MCE 中国）	13611715263 021-58955995	MCE生命科学试剂	2881321772	询单
MedChemExpress（MCE 中国）	13611715263 021-58955995	MCE生命科学试剂	2881321772	询单
上海吉至生化科技有限公司	18117592386 021-57481218	吉至试剂	3007522982	询单
上海源溪生物科技有限公司	13564518121	李经理	1724405207	询单

Dfmti(864864-86-8)合成路线

合成路线：1 步

1648738-95-7

91229-55-9

_90%

864864-86-8

反应条件：

1.1 Catalysts: 1,8-Diazabicyclo[5.4.0]undec-7-ene Solvents: Dimethyl sulfoxide ; 6 h, rt

参考文献：

An Enolate-Mediated Organocatalytic Azide-Ketone [3+2]-Cycloaddition Reaction: Regioselective High-Yielding Synthesis of Fully Decorated 1,2,3-Triazoles

Shashank, Adluri B.; et al, Chemistry - A European Journal, 2014, 20(51), 16877-16881

合成路线：1 步

_89%

反应条件：

1.1 Solvents: Tetrahydrofuran ; 2 h, rt
1.2 Reagents: Zinc chloride ; 12 h, rt
1.3 Catalysts: Tris(dibenzylideneacetone)dipalladium , 1,1′-(9,9-Dimethyl-9H-xanthene-4,5-diyl)bis[1,1-diphenylphosphine] ; 6 h, 55 °C

参考文献：

An Enolate-Mediated Organocatalytic Azide-Ketone [3+2]-Cycloaddition Reaction: Regioselective High-Yielding Synthesis of Fully Decorated 1,2,3-Triazoles

Shashank, Adluri B.; et al, Chemistry - A European Journal, 2014, 20(51), 16877-16881

合成路线：1 步

_89%

反应条件：

1.1 Solvents: Tetrahydrofuran , tert-Butyl methyl ether ; 0.3 h; 2 h, 25 °C
1.2 Reagents: Zinc chloride Solvents: Tetrahydrofuran ; 30 min, 20 - 30 °C; overnight, rt
1.3 Catalysts: Tris(dibenzylideneacetone)dipalladium , 1,1′-(9,9-Dimethyl-9H-xanthene-4,5-diyl)bis[1,1-diphenylphosphine] Solvents: Tetrahydrofuran ; 2 h; 6 h, 55 °C; 55 °C → rt; rt

参考文献：

Efficient Synthesis of 1,4-Diaryl-5-methyl-1,2,3-triazole, A Potential mGluR1 Antagonist, and the Risk Assessment Study of Arylazides

Tsuritani, Takayuki; et al, Organic Process Research & Development, 2009, 13(6), 1407-1412

合成路线：1 步

864866-47-7

864866-23-9

864864-86-8

反应条件：

1.1 Catalysts: Tetrakis(triphenylphosphine)palladium Solvents: Dimethylformamide ; 115 °C

参考文献：

Discovery and biological profile of isoindolinone derivatives as novel metabotropic glutamate receptor 1 antagonists: A potential treatment for psychotic disorders

Ito, Satoru; et al, Bioorganic & Medicinal Chemistry Letters, 2009, 19(18), 5310-5313

合成路线：2 步

864866-47-7

15435-71-9

864864-86-8

反应条件：

1.1 Reagents: Cuprous iodide Solvents: Dimethylformamide ; 12 h, 100 °C
2.1 Catalysts: 1,8-Diazabicyclo[5.4.0]undec-7-ene Solvents: Dimethyl sulfoxide ; 6 h, rt

参考文献：

An Enolate-Mediated Organocatalytic Azide-Ketone [3+2]-Cycloaddition Reaction: Regioselective High-Yielding Synthesis of Fully Decorated 1,2,3-Triazoles

Shashank, Adluri B.; et al, Chemistry - A European Journal, 2014, 20(51), 16877-16881

合成路线：2 步

367-25-9

864864-86-8

反应条件：

1.1 Reagents: Hydrochloric acid Solvents: tert-Butyl methyl ether ; -10 °C
1.2 Reagents: Sodium nitrite Solvents: Water ; -10 - 5 °C; 15 min, 0 - 5 °C
1.3 Reagents: Sodium azide Solvents: Water ; -10 - 5 °C; 30 min, 0 - 5 °C
2.1 Solvents: Tetrahydrofuran , tert-Butyl methyl ether ; 0.3 h; 2 h, 25 °C
2.2 Reagents: Zinc chloride Solvents: Tetrahydrofuran ; 30 min, 20 - 30 °C; overnight, rt
2.3 Catalysts: Tris(dibenzylideneacetone)dipalladium , 1,1′-(9,9-Dimethyl-9H-xanthene-4,5-diyl)bis[1,1-diphenylphosphine] Solvents: Tetrahydrofuran ; 2 h; 6 h, 55 °C; 55 °C → rt; rt

参考文献：

Efficient Synthesis of 1,4-Diaryl-5-methyl-1,2,3-triazole, A Potential mGluR1 Antagonist, and the Risk Assessment Study of Arylazides

Tsuritani, Takayuki; et al, Organic Process Research & Development, 2009, 13(6), 1407-1412

合成路线：2 步

78471-43-9

75-31-0

864864-86-8

反应条件：

1.1 Reagents: Triethylamine Solvents: Toluene ; reflux
2.1 Catalysts: Tetrakis(triphenylphosphine)palladium Solvents: Dimethylformamide ; 115 °C

参考文献：

Discovery and biological profile of isoindolinone derivatives as novel metabotropic glutamate receptor 1 antagonists: A potential treatment for psychotic disorders

Ito, Satoru; et al, Bioorganic & Medicinal Chemistry Letters, 2009, 19(18), 5310-5313

合成路线：2 步

888030-75-9

864864-86-8

反应条件：

1.1 Reagents: Chloro(1-methylethyl)magnesium Solvents: 1,3-Dimethyl-2-imidazolidinone ; 1.5 h, -10 - 5 °C; 5 °C → rt; 0.5 h, rt; rt → 0 °C
1.2 Reagents: Diethyl chlorophosphate ; 0 °C; 0.8 h, 0 - 14 °C; 14 °C → rt; 14 h, rt
1.3 Reagents: Hydrochloric acid Solvents: Water ; 10 - 25 °C
2.1 Solvents: Tetrahydrofuran , tert-Butyl methyl ether ; 0.3 h; 2 h, 25 °C
2.2 Reagents: Zinc chloride Solvents: Tetrahydrofuran ; 30 min, 20 - 30 °C; overnight, rt
2.3 Catalysts: Tris(dibenzylideneacetone)dipalladium , 1,1′-(9,9-Dimethyl-9H-xanthene-4,5-diyl)bis[1,1-diphenylphosphine] Solvents: Tetrahydrofuran ; 2 h; 6 h, 55 °C; 55 °C → rt; rt

参考文献：

Efficient Synthesis of 1,4-Diaryl-5-methyl-1,2,3-triazole, A Potential mGluR1 Antagonist, and the Risk Assessment Study of Arylazides

Tsuritani, Takayuki; et al, Organic Process Research & Development, 2009, 13(6), 1407-1412

合成路线：3 步

64169-34-2

75-31-0

864864-86-8

反应条件：

1.1 Reagents: Methanesulfonic acid Solvents: 1,3-Dimethyl-2-imidazolidinone ; 1.5 h, 0 - 15 °C; 15 °C → 60 °C; 3 h, 60 °C; 60 °C → rt; rt
2.1 Reagents: Chloro(1-methylethyl)magnesium Solvents: 1,3-Dimethyl-2-imidazolidinone ; 1.5 h, -10 - 5 °C; 5 °C → rt; 0.5 h, rt; rt → 0 °C
2.2 Reagents: Diethyl chlorophosphate ; 0 °C; 0.8 h, 0 - 14 °C; 14 °C → rt; 14 h, rt
2.3 Reagents: Hydrochloric acid Solvents: Water ; 10 - 25 °C
3.1 Solvents: Tetrahydrofuran , tert-Butyl methyl ether ; 0.3 h; 2 h, 25 °C
3.2 Reagents: Zinc chloride Solvents: Tetrahydrofuran ; 30 min, 20 - 30 °C; overnight, rt
3.3 Catalysts: Tris(dibenzylideneacetone)dipalladium , 1,1′-(9,9-Dimethyl-9H-xanthene-4,5-diyl)bis[1,1-diphenylphosphine] Solvents: Tetrahydrofuran ; 2 h; 6 h, 55 °C; 55 °C → rt; rt

参考文献：

Efficient Synthesis of 1,4-Diaryl-5-methyl-1,2,3-triazole, A Potential mGluR1 Antagonist, and the Risk Assessment Study of Arylazides

Tsuritani, Takayuki; et al, Organic Process Research & Development, 2009, 13(6), 1407-1412

合成路线：3 步

99548-55-7

864864-86-8

反应条件：

1.1 Reagents: N-Bromosuccinimide Catalysts: Benzoyl peroxide Solvents: Carbon tetrachloride ; reflux
2.1 Reagents: Triethylamine Solvents: Toluene ; reflux
3.1 Catalysts: Tetrakis(triphenylphosphine)palladium Solvents: Dimethylformamide ; 115 °C

参考文献：

Discovery and biological profile of isoindolinone derivatives as novel metabotropic glutamate receptor 1 antagonists: A potential treatment for psychotic disorders

Ito, Satoru; et al, Bioorganic & Medicinal Chemistry Letters, 2009, 19(18), 5310-5313

合成路线：4 步

68837-59-2

67-56-1

864864-86-8

反应条件：

1.1 Reagents: Sulfuric acid ; reflux
2.1 Reagents: N-Bromosuccinimide Catalysts: Benzoyl peroxide Solvents: Carbon tetrachloride ; reflux
3.1 Reagents: Triethylamine Solvents: Toluene ; reflux
4.1 Catalysts: Tetrakis(triphenylphosphine)palladium Solvents: Dimethylformamide ; 115 °C

参考文献：

Discovery and biological profile of isoindolinone derivatives as novel metabotropic glutamate receptor 1 antagonists: A potential treatment for psychotic disorders

Ito, Satoru; et al, Bioorganic & Medicinal Chemistry Letters, 2009, 19(18), 5310-5313