79951-46-5 ((1-Naphthalenamine, 4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-, (1R,4S)-)

快速询单

结构式：

1-Naphthalenamine, 4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-, (1R,4S)-MOL文件

CAS号：

79951-46-5

英文名称：

1-Naphthalenamine, 4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-, (1R,4S)-

分子式：

C₁₇H₁₈Cl₃N

分子量：

342.690521717072

1-Naphthalenamine, 4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-, (1R,4S)-(79951-46-5)名称与标识符

名称

英文别名：

1-Naphthalenamine, 4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-, (1R,4S)-;(1R,4S)-Sertraline HCl;rac-trans-Sertraline;79951-46-5;trans-(+/-)-sertraline;1-Naphthalenamine, 4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-, (1R,4S)-rel-;(1R,4S)-4-(3,4-Dichlorophenyl)-N-methyl-1,2,3,4-tetrahydro-1-naphthalenamine;PD062159;SCHEMBL3947169;BRD-K70464547-003-01-2;CP50723;UNII-4N6S45X78A;C90546;1-Naphthalenamine, 4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-, trans-(+/-)-;Sertraline, (1RS,4SR)-;79836-45-6;BDBM82217;1-Naphthalenamine, 4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-, (1R-trans)-;ZUY6SFU8RX;VGKDLMBJGBXTGI-YVEFUNNKSA-N;Sertraline, trans-(+/-)-;Sertraline hydrochloride specified impurity A [EP];Q27260225;4N6S45X78A;107508-17-8;DTXSID50904948;CP-52003;Racemic trans-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl- 1-napthalenamine;(1RS,4SR)-4-(3,4-Dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine;CP-50723;Sertraline, (1R,4S)-;[4-(3,4-Dichloro-phenyl)-1,2,3,4-tetrahydro-naphthalen-1-yl]-methyl-amine;(1R,4S)-4-(3,4-DICHLOROPHENYL)-N-METHYL-1,2,3,4-TETRAHYDRONAPHTHALEN-1-AMINE;(1R,4S)-4-(3,4-Dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-1-naphthalenamine;SERTRALINE HYDROCHLORIDE IMPURITY A [EP IMPURITY];(1R,4S)-Trans-Sertraline;Sertraline (1R,4S)-Isomer;AKOS030242812;CHEMBL284994;

标识符

InChIKey：

BLFQGGGGFNSJKA-XHXSRVRCSA-N

Inchi：

1S/C17H17Cl2N.ClH/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11;/h2-6,8,10,12,17,20H,7,9H2,1H3;1H/t12-,17-;/m0./s1

SMILES：

CN[C@@H]1C2=CC=CC=C2[C@H](C2=CC(Cl)=C(Cl)C=C2)CC1.[H]Cl

1-Naphthalenamine, 4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-, (1R,4S)-(79951-46-5)物化性质

计算特性

精确分子量 : 305.0738049Da
氢键供体数量 : 1
氢键受体数量 : 1
可旋转化学键数量 : 2
同位素质量 : 305.0738049Da
重原子数量 : 20
复杂度 : 322
同位素原子数量 : 0
确定原子立构中心数量 : 2
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） : 4.8
拓扑分子极性表面积 : 12Å²

1-Naphthalenamine, 4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-, (1R,4S)-(79951-46-5)合成路线

合成路线：1 步

261776-41-4

79951-46-5

79617-98-4

反应条件：

1.1 Reagents: Hydrogen Catalysts: Iridium(1+), [(1,2,5,6-η)-1,5-cyclooctadiene][(4S)-2-[(5R)-6-(diphenylphosphino-… Solvents: 1,2-Dichloroethane ; 12 h, 20 atm, rt

参考文献：

Spiro[4,4]-1,6-nonadiene-Based Phosphine-Oxazoline Ligands for Iridium-Catalyzed Enantioselective Hydrogenation of Ketimines

Han, Zhaobin; Wang, Zheng; Zhang, Xumu; Ding, Kuiling, Angewandte Chemie, 2009, 48(29), 5345-5349

合成路线：1 步

2010131-89-0

79951-46-5

79617-98-4

反应条件：

1.1 Solvents: 1,2-Dichloroethane ; 12 h, 80 °C
1.2 Reagents: Sodium bicarbonate Solvents: Water

参考文献：

Catalytic Asymmetric Umpolung Allylation of Imines

Liu, Jie; Cao, Chao-Guo; Sun, Hong-Bao; Zhang, Xia; Niu, Dawen, Journal of the American Chemical Society, 2016, 138(40), 13103-13106

合成路线：1 步

_34%

反应条件：

1.1 Reagents: (-)-Mandelic acid Solvents: Toluene ; heated; cooled
1.2 Reagents: Ammonia Catalysts: Di-μ-iododiiodobis[(1,2,3,4,5-η)-1,2,3,4,5-pentamethyl-2,4-cyclopentadien-1-yl]d… ; 8 h, 80 °C; 80 °C → rt; 6 h, rt
1.3 Catalysts: Potassium tert-butoxide Solvents: Toluene , Water ; 1 h, reflux; reflux → rt

参考文献：

A Low-Waste Process To Sertraline By Diastereomeric Crystal Resolution and Waste Isomer Racemization

Blacker, A. John; Brown, Stuart; Clique, Blandine; Gourlay, Brian; Headley, Catherine E.; et al, Organic Process Research & Development, 2009, 13(6), 1370-1378

合成路线：1 步

反应条件：

1.1 Catalysts: Calcium carbonate , Palladium Solvents: Tetrahydrofuran , Carbon dioxide ; 175 bar, 120 °C

参考文献：

Continuous flow hydrogenation of a pharmaceutical intermediate, [4-(3,4-dichlorophenyl)-3,4-dihydro-2H-naphthalenyidene]-methylamine, in supercritical carbon dioxide

Clark, Peter; Poliakoff, Martyn; Wells, Andy, Advanced Synthesis & Catalysis, 2007, 349, 2655-2659

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79951-46-5 ((1-Naphthalenamine, 4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-, (1R,4S)-)

1-Naphthalenamine, 4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-, (1R,4S)-(79951-46-5)名称与标识符

名称

标识符

1-Naphthalenamine, 4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-, (1R,4S)-(79951-46-5)物化性质

计算特性

1-Naphthalenamine, 4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-, (1R,4S)-(79951-46-5)合成路线

1-Naphthalenamine, 4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-, (1R,4S)-(79951-46-5)相关文献

目录