87562-14-9 (厚朴三酚,Randaiol)

快速询单

结构式：

厚朴三酚MOL文件

CAS号：

87562-14-9

中文名称：

厚朴三酚

英文名称：

Randaiol

分子式：

C₁₅H₁₄O₃

分子量：

242.269864559174

植物源：

台湾檫木

厚朴三酚(87562-14-9)名称与标识符

名称

中文别名：

厚朴三酚;

英文别名：

Randaiol;5'-Allyl-2,2',5-biphenyltriol;Magnotriol;Magnotriol A;[ "Magnotriol A" ];5′-(2-Propen-1-yl)[1,1′-biphenyl]-2,2′,5-triol (ACI);[1,1′-Biphenyl]-2,2′,5-triol, 5′-(2-propenyl)- (9CI);HY-N1531;FS-8678;CS-0017080;87562-14-9;DTXSID701318736;AKOS032948971;2-(2-hydroxy-5-prop-2-enylphenyl)benzene-1,4-diol;2-(5-allyl-2-hydroxy-phenyl)benzene-1,4-diol;CHEMBL555924;SCHEMBL24922822;DA-70176;[1,1'-Biphenyl]-2,2',5-triol, 5'-(2-propenyl)-;

标识符

InChIKey：

KIQCVMGDSBIIGW-UHFFFAOYSA-N

Inchi：

1S/C15H14O3/c1-2-3-10-4-6-14(17)12(8-10)13-9-11(16)5-7-15(13)18/h2,4-9,16-18H,1,3H2

SMILES：

OC1C=C(C2C(O)=CC=C(CC=C)C=2)C(O)=CC=1

厚朴三酚(87562-14-9)物化性质

实验特性

LogP : 3.19890
PSA : 60.69000
沸点 : 440.1±45.0 °C at 760 mmHg
熔点 : 99-100 ºC
蒸气压 : 0.0±1.1 mmHg at 25°C
闪点 : 214.0±23.3 °C
溶解度 : Very 微溶 (0.12 g/L) (25 ºC),
颜色与性状 : Oil
密度 : 1.246±0.06 g/cm3 (20 ºC 760 Torr),

计算特性

精确分子量 : 242.09400
氢键供体数量 : 3
氢键受体数量 : 3
可旋转化学键数量 : 3
同位素质量 : 242.094294304g/mol
重原子数量 : 18
复杂度 : 279
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） : 3.6
拓扑分子极性表面积 : 60.7Å²

厚朴三酚(87562-14-9)安全信息

厚朴三酚(87562-14-9)推荐厂家更多厂家(16)

公司名称	手机号/电话	联系人	QQ	询单
成都瑞芬思德丹生物科技有限公司	18981954830 028-82651368	王红霞	2355253622	询单
上海源叶生物科技有限公司	15026964105 15026964105	汤思磊	2881489226	询单
赫澎（上海）生物科技有限公司	13122891558 186-16545970	张硕	3418426269	询单
湖北萃园生物科技有限公司	18162756256 027-84759766	金生 Jeremy	1197063825	询单
云南西力生物技术股份有限公司	18788556290 +86-871-65217109	郑经理	1477035482	询单
上海瀚思化工有限公司	18939883912 021-34536277	顾经理	3003949364	询单
上海绩祥生物科技有限公司	13093077543	陆经理	3985448220	询单
上海绩祥生物科技有限公司	13093077543	陆经理	3985448220	询单
赫澎（上海）生物科技有限公司	13122891558 186-16545970	张硕	3418426269	询单
上海赫湃生物科技有限公司	13122891558 18616545970	张硕	1438227360	询单

厚朴三酚(87562-14-9)合成路线

合成路线：1 步

2378421-75-9

_50%

87562-14-9

反应条件：

1.1 Reagents: Aluminum chloride Solvents: Dimethyl sulfide ; 0 °C; 0 °C → rt; 2 h, rt
1.2 Reagents: Water

参考文献：

A silica-gel accelerated [4 + 2] cycloaddition-based biomimetic approach towards the first total synthesis of magterpenoid C

Kumar, Dileep; et al, Tetrahedron Letters, 2019, 60(42),

合成路线：2 步

2378421-73-7

87562-14-9

反应条件：

1.1 Reagents: Sodium borohydride Solvents: Ethanol ; 10 min, 0 °C
1.2 Reagents: Water
2.1 Reagents: Aluminum chloride Solvents: Dimethyl sulfide ; 0 °C; 0 °C → rt; 2 h, rt
2.2 Reagents: Water

参考文献：

A silica-gel accelerated [4 + 2] cycloaddition-based biomimetic approach towards the first total synthesis of magterpenoid C

Kumar, Dileep; et al, Tetrahedron Letters, 2019, 60(42),

合成路线：3 步

138591-47-6

87562-14-9

反应条件：

1.1 Reagents: Bis(trifluoroacetoxy)iodobenzene Solvents: Acetonitrile , Water ; 2 h, 0 °C
2.1 Reagents: Sodium borohydride Solvents: Ethanol ; 10 min, 0 °C
2.2 Reagents: Water
3.1 Reagents: Aluminum chloride Solvents: Dimethyl sulfide ; 0 °C; 0 °C → rt; 2 h, rt
3.2 Reagents: Water

参考文献：

A silica-gel accelerated [4 + 2] cycloaddition-based biomimetic approach towards the first total synthesis of magterpenoid C

Kumar, Dileep; et al, Tetrahedron Letters, 2019, 60(42),

合成路线：4 步

25245-34-5

1227400-91-0

87562-14-9

反应条件：

1.1 Catalysts: Tetrakis(triphenylphosphine)palladium Solvents: 1,2-Dimethoxyethane ; 30 min, rt
1.2 Reagents: Sodium carbonate Solvents: 1,2-Dimethoxyethane , Water ; 6 h, reflux
1.3 Reagents: Ammonium chloride Solvents: Water
2.1 Reagents: Bis(trifluoroacetoxy)iodobenzene Solvents: Acetonitrile , Water ; 2 h, 0 °C
3.1 Reagents: Sodium borohydride Solvents: Ethanol ; 10 min, 0 °C
3.2 Reagents: Water
4.1 Reagents: Aluminum chloride Solvents: Dimethyl sulfide ; 0 °C; 0 °C → rt; 2 h, rt
4.2 Reagents: Water

参考文献：

A silica-gel accelerated [4 + 2] cycloaddition-based biomimetic approach towards the first total synthesis of magterpenoid C

Kumar, Dileep; et al, Tetrahedron Letters, 2019, 60(42),

合成路线：5 步

150-78-7

87562-14-9

反应条件：

1.1 Reagents: Acetic acid , Bromine ; 1 h, 0 °C → rt
2.1 Catalysts: Tetrakis(triphenylphosphine)palladium Solvents: 1,2-Dimethoxyethane ; 30 min, rt
2.2 Reagents: Sodium carbonate Solvents: 1,2-Dimethoxyethane , Water ; 6 h, reflux
2.3 Reagents: Ammonium chloride Solvents: Water
3.1 Reagents: Bis(trifluoroacetoxy)iodobenzene Solvents: Acetonitrile , Water ; 2 h, 0 °C
4.1 Reagents: Sodium borohydride Solvents: Ethanol ; 10 min, 0 °C
4.2 Reagents: Water
5.1 Reagents: Aluminum chloride Solvents: Dimethyl sulfide ; 0 °C; 0 °C → rt; 2 h, rt
5.2 Reagents: Water

参考文献：

A silica-gel accelerated [4 + 2] cycloaddition-based biomimetic approach towards the first total synthesis of magterpenoid C

Kumar, Dileep; et al, Tetrahedron Letters, 2019, 60(42),

合成路线：5 步

87688-94-6

87562-14-9

反应条件：

1.1 Reagents: Butyllithium , Triisopropyl borate Solvents: Tetrahydrofuran ; 16 h, rt
2.1 Catalysts: Tetrakis(triphenylphosphine)palladium Solvents: 1,2-Dimethoxyethane ; 30 min, rt
2.2 Reagents: Sodium carbonate Solvents: 1,2-Dimethoxyethane , Water ; 6 h, reflux
2.3 Reagents: Ammonium chloride Solvents: Water
3.1 Reagents: Bis(trifluoroacetoxy)iodobenzene Solvents: Acetonitrile , Water ; 2 h, 0 °C
4.1 Reagents: Sodium borohydride Solvents: Ethanol ; 10 min, 0 °C
4.2 Reagents: Water
5.1 Reagents: Aluminum chloride Solvents: Dimethyl sulfide ; 0 °C; 0 °C → rt; 2 h, rt
5.2 Reagents: Water

参考文献：

A silica-gel accelerated [4 + 2] cycloaddition-based biomimetic approach towards the first total synthesis of magterpenoid C

Kumar, Dileep; et al, Tetrahedron Letters, 2019, 60(42),

合成路线：6 步

123-31-9

77-78-1

87562-14-9

反应条件：

1.1 Reagents: Potassium carbonate Solvents: Acetone ; 12 h, rt
2.1 Reagents: Acetic acid , Bromine ; 1 h, 0 °C → rt
3.1 Catalysts: Tetrakis(triphenylphosphine)palladium Solvents: 1,2-Dimethoxyethane ; 30 min, rt
3.2 Reagents: Sodium carbonate Solvents: 1,2-Dimethoxyethane , Water ; 6 h, reflux
3.3 Reagents: Ammonium chloride Solvents: Water
4.1 Reagents: Bis(trifluoroacetoxy)iodobenzene Solvents: Acetonitrile , Water ; 2 h, 0 °C
5.1 Reagents: Sodium borohydride Solvents: Ethanol ; 10 min, 0 °C
5.2 Reagents: Water
6.1 Reagents: Aluminum chloride Solvents: Dimethyl sulfide ; 0 °C; 0 °C → rt; 2 h, rt
6.2 Reagents: Water

参考文献：

A silica-gel accelerated [4 + 2] cycloaddition-based biomimetic approach towards the first total synthesis of magterpenoid C

Kumar, Dileep; et al, Tetrahedron Letters, 2019, 60(42),

合成路线：6 步

140-67-0

87562-14-9

反应条件：

1.1 Reagents: Bromine Solvents: Carbon tetrachloride ; 12 h, 0 °C
1.2 Reagents: Acetic acid , Zinc Solvents: Diethyl ether ; 12 h, 0 °C
2.1 Reagents: Butyllithium , Triisopropyl borate Solvents: Tetrahydrofuran ; 16 h, rt
3.1 Catalysts: Tetrakis(triphenylphosphine)palladium Solvents: 1,2-Dimethoxyethane ; 30 min, rt
3.2 Reagents: Sodium carbonate Solvents: 1,2-Dimethoxyethane , Water ; 6 h, reflux
3.3 Reagents: Ammonium chloride Solvents: Water
4.1 Reagents: Bis(trifluoroacetoxy)iodobenzene Solvents: Acetonitrile , Water ; 2 h, 0 °C
5.1 Reagents: Sodium borohydride Solvents: Ethanol ; 10 min, 0 °C
5.2 Reagents: Water
6.1 Reagents: Aluminum chloride Solvents: Dimethyl sulfide ; 0 °C; 0 °C → rt; 2 h, rt
6.2 Reagents: Water

参考文献：

A silica-gel accelerated [4 + 2] cycloaddition-based biomimetic approach towards the first total synthesis of magterpenoid C

Kumar, Dileep; et al, Tetrahedron Letters, 2019, 60(42),