89919-57-3 ((S)-3-(4-羟基苯基)-2-羟基丙酸,(R)-2-Hydroxy-3-(4-hydroxyphenyl)propanoic acid)

快速询单

结构式：

(S)-3-(4-羟基苯基)-2-羟基丙酸MOL文件

CAS号：

89919-57-3

中文名称：

(S)-3-(4-羟基苯基)-2-羟基丙酸

英文名称：

(R)-2-Hydroxy-3-(4-hydroxyphenyl)propanoic acid

分子式：

C₉H₁₀O₄

分子量：

182.173303127289

(S)-3-(4-羟基苯基)-2-羟基丙酸(89919-57-3)名称与标识符

名称

中文别名：

(R)-3-(4-羟苯基)乳酸;(S)-3-(4-羟基苯基)-2-羟基丙酸;(R)-2-羟基-3-(4-羟基苯基)丙酸;

英文别名：

(R)-2-Hydroxy-3-(4-hydroxyphenyl)propanoic acid;(2R)-2-(4-HYDROXYPHENOXY)PROPANOIC ACID;Benzenepropanoic acid, a,4-dihydroxy-, (aR)-;(R)-3-(4-Hydroxyphenyl)lactate;3-(4'-Hydroxyphenyl)-2-hydroxypropanoic acid;3-(4-hydroxyphenyl)-lactic acid;3-(p-hydroxyphenyl)-D,L-lactic acid;Benzenepropanoic acid,a,4-dihydroxy-,(aR);D-p-Hydroxyphenyllactic acid;UNII-A3VOM7SS3C;(R)-beta-(p-Hydroxyphenyl)lactic acid;(αR)-α,4-Dihydroxybenzenepropanoic acid (ACI);Benzenepropanoic acid, α,4-dihydroxy-, (R)- (ZCI);(-)-3-(4-Hydroxyphenyl)lactic acid;(-)-β-(4-Hydroxyphenyl)lactic acid;(2R)-2-Hydroxy-3-(4-hydroxyphenyl)propanoic acid;(R)-2-Hydroxy-3-(4-hydroxyphenyl)propionic acid;(R)-3-(4-Hydroxyphenyl)lactic acid;(R)-3-(p-Hydroxyphenyl)lactic acid;(R)-β-(4-Hydroxyphenyl)lactic acid;(R)-β-(p-Hydroxyphenyl)lactic acid;Q27098335;P-HYDROXYPHENYL LACTIC ACID, (-)-;BENZENEPROPANOIC ACID, .ALPHA.,4-DIHYDROXY-, (.ALPHA.R)-;JVGVDSSUAVXRDY-MRVPVSSYSA-N;CS-0119804;SCHEMBL289562;P-HYDROXYPHENYL LACTIC ACID, (R)-;89919-57-3;CHEBI:16003;AKOS006291517;P-HYDROXYPHENYL LACTIC ACID, D-;(R)-2-Hydroxy-3-(4-hydroxyphenyl)propanoicacid;Benzenepropanoic acid, alpha,4-dihydroxy-, (alphaR)-;C03964;3-(4'-hydroxyphenyl)-(2r)-lactic acid;E81445;(-)-.BETA.-(4-HYDROXYPHENYL)LACTIC ACID;A3VOM7SS3C;(R)-3-(4-Hydroxyphenyl)-2-hydroxypropionic acid;

标识符

MDL：

MFCD08685916

InChIKey：

JVGVDSSUAVXRDY-MRVPVSSYSA-N

Inchi：

1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13)/t8-/m1/s1

SMILES：

C(C1C=CC(O)=CC=1)[C@@H](O)C(=O)O

(S)-3-(4-羟基苯基)-2-羟基丙酸(89919-57-3)物化性质

实验特性

LogP : 0.38020
PSA : 77.76000
溶解度 : 易溶 (100 g/L) (25 ºC),
密度 : 1.404±0.06 g/cm3 (20 ºC 760 Torr),

计算特性

精确分子量 : 182.05800
氢键供体数量 : 3
氢键受体数量 : 4
可旋转化学键数量 : 3
同位素质量 : 182.05790880g/mol
重原子数量 : 13
复杂度 : 173
同位素原子数量 : 0
确定原子立构中心数量 : 1
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） : 0.3
拓扑分子极性表面积 : 77.8Å²

(S)-3-(4-羟基苯基)-2-羟基丙酸(89919-57-3)海关数据

海关编码：

2918290000

海关数据：

中国海关编码：

2918290000

概述：

2918290000 其他含酚基但不含其他含氧基羧酸及其酸酐、酰卤化物、过氧化物和过氧酸及它们的衍生物。监管条件:AB(入境货物通关单,出境货物通关单)。增值税率:17.0%。退税率:9.0%。最惠国关税:6.5%。普通关税:30.0%

申报要素：

品名, 成分含量, 用途

监管条件：

A.入境货物通关单
B.出境货物通关单

检验检疫类别：

R.进口食品卫生监督检验
S.出口食品卫生监督检验

Summary：

HS: 2918290000 other carboxylic acids with phenol function but without other oxygen function, their anhydrides, halides, peroxides, peroxyacids and their derivatives Tax rebate rate:9.0% Supervision conditions:AB(certificate of inspection for goods inward,certificate of inspection for goods outward) VAT:17.0% MFN tariff:6.5% General tariff:30.0%

(S)-3-(4-羟基苯基)-2-羟基丙酸(89919-57-3)推荐厂家更多厂家(6)

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上海甄准生物科技有限公司	13918293035 021-68920155	陈经理13918293035	3001005926	询单
上海瀚思化工有限公司	18939883912 021-34536277	顾经理	3003949364	询单
上海吉至生化科技有限公司	18117592386 021-57481218	吉至试剂	3007522982	询单
吉尔生化（上海）有限公司	13585649920 021-61263375	陈琳	2335292964	询单

(S)-3-(4-羟基苯基)-2-羟基丙酸(89919-57-3)合成路线

合成路线：1 步

60-18-4

_98%

89919-57-3

反应条件：

1.1 Reagents: NAD , Ammonium acetate , Oxygen Catalysts: Formate dehydrogenase , L-Amino acid dehydrogenase , D-Hydroxyisocaproate dehydrogenase Solvents: Water ; 8 h, pH 7.0, 1 bar, 21 °C
1.2 Reagents: Hydrochloric acid Solvents: Water ; pH 1

参考文献：

Biocontrolled formal inversion or retention of L-α-amino acids to enantiopure (R)- or (S)-hydroxy acids

Busto, Eduardo; Richter, Nina; Grischek, Barbara; Kroutil, Wolfgang, Chemistry - A European Journal, 2014, 20(35), 11225-11228

合成路线：1 步

156-39-8

_92%

89919-57-3

反应条件：

1.1 Reagents: Triethylamine , Chlorobis[(1R,2S,3R,5R)-2,6,6-trimethylbicyclo[3.1.1]hept-3-yl]borane Solvents: Tetrahydrofuran
1.2 Reagents: Sodium hydroxide Solvents: Water
1.3 Reagents: Hydrochloric acid Solvents: Water

参考文献：

First total syntheses of aeruginosin 298-A and aeruginosin 298-B, based on a stereocontrolled route to the new amino acid 6-hydroxyoctahydroindole-2-carboxylic acid

Valls, Nativitat; Lopez-Canet, Meritxell; Vallribera, Merce; Bonjoch, Josep, Chemistry - A European Journal, 2001, 7(16), 3446-3460

合成路线：1 步

112068-01-6

89919-57-3

_85%

89919-57-3

反应条件：

1.1 Reagents: Hydrochloric acid , Water Solvents: Ethyl acetate , Water ; rt

参考文献：

Type II estrogen binding site agonist: Synthesis and biological evaluation of the enantiomers of methyl-para-hydroxyphenyllactate (MeHPLA)

Pretlow, Lester; Williams, Roy; Elliott, Mark, Chirality, 2003, 15(8), 674-679

合成路线：1 步

156-39-8

_58%

89919-57-3

反应条件：

1.1 Reagents: Triethylamine Solvents: Tetrahydrofuran ; 5 min, -20 °C
1.2 Reagents: Chlorobis[(1R,2S,3R,5R)-2,6,6-trimethylbicyclo[3.1.1]hept-3-yl]borane Solvents: Hexane ; -20 °C; 6 h, rt
1.3 Reagents: Sodium hydroxide Solvents: Water
1.4 Reagents: Hydrochloric acid Solvents: Water ; acidified

参考文献：

Solid-Phase Combinatorial Synthesis of Aeruginosin Derivatives and Their Biological Evaluation

Doi, Takayuki; Hoshina, Yoichiro; Mogi, Hiroyuki; Yamada, Yoshifumi; Takahashi, Takashi, Journal of Combinatorial Chemistry, 2006, 8(4), 571-582

合成路线：1 步

156-39-8

89919-57-3

反应条件：

1.1 Reagents: Formic acid Catalysts: 2885218-58-4 Solvents: Water ; 1 d, pH 7, 298 K

参考文献：

Synthesis and Characterization of Chiral Iridium Complexes Bearing Carbohydrate Functionalized Pyridincarboxamide Ligands and Their Application as Catalysts in the Asymmetric Transfer Hydrogenation of α-Ketoacids in Water

Tensi, Leonardo ; Dall'Anese, Anna; Annunziata, Alfonso; Mearini, Simone; Nofrini, Vittorio; et al, Organometallics, 2023, 42(2), 157-166

合成路线：1 步

156-39-8

89919-57-3

反应条件：

1.1 Reagents: Triethylamine Solvents: Dimethylformamide ; 10 min, -40 °C
1.2 Reagents: Chlorobis[(1R,2S,3R,5R)-2,6,6-trimethylbicyclo[3.1.1]hept-3-yl]borane Solvents: Tetrahydrofuran ; 30 min, -40 °C; 12 h, -40 °C → rt
1.3 Reagents: Sodium bicarbonate Solvents: Water ; rt
1.4 Reagents: Hydrochloric acid Solvents: Water ; pH 3

参考文献：

Latifolicinin A from a Fermented Soymilk Product and the Structure-Activity Relationship of Synthetic Analogues as Inhibitors of Breast Cancer Cell Growth

Ke, Yi-Yu; Tsai, Chen-Hsuan; Yu, Hui-Ming; Jao, Yu-Chen; Fang, Jim-Min; et al, Journal of Agricultural and Food Chemistry, 2015, 63(44), 9715-9721

合成路线：1 步

156-39-8

89919-57-3

参考文献：

D-Lactate dehydrogenase: substrate specificity and use as a catalyst in the synthesis of homochiral 2-hydroxy acids

Simon, Ethan S.; Plante, Raymond; Whitesides, George M., Applied Biochemistry and Biotechnology, 1989, 22(2), 169-79

合成路线：1 步

60-18-4

_86%

89919-57-3

23508-35-2

反应条件：

1.1 Reagents: NADH , Ammonium formate , Oxygen Catalysts: L-Amino acid dehydrogenase , Formate dehydrogenase (NADP) , Hydroxyisocaproate dehydrogenase , D-Hydroxyisocaproate dehydrogenase Solvents: Water ; 6 h, pH 7, 21 °C
1.2 Reagents: Hydrochloric acid Solvents: Water ; pH 1

参考文献：

A synthetic biology approach for the transformation of L-α-amino acids to the corresponding enantiopure (R)- or (S)-α-hydroxy acids

Gourinchas, Geoffrey; Busto, Eduardo; Killinger, Manuela; Richter, Nina; Wiltschi, Birgit; et al, Chemical Communications (Cambridge, 2015, 51(14), 2828-2831

合成路线：1 步

306-23-0

89919-57-3

23508-35-2

反应条件：

1.1 Reagents: 6A-Amino-6C-(1-butyl-1H-imidazolium-3-yl)-6A,6C-dideoxy-β-cyclodextrin chloride … Solvents: Water ; rt

参考文献：

A family of single-isomer, dicationic cyclodextrin chiral selectors for capillary electrophoresis: Mono-6A-ammonium-6C-butylimidazolium-β-cyclodextrin chlorides

Dai, Yun; Wang, Shuye; Zhou, Jie; Tang, Jian; Tang, Weihua, Electrophoresis, 2013, 34(6), 833-840

合成路线：1 步

306-23-0

89919-57-3

23508-35-2

反应条件：

1.1 Reagents: 6A-Amino-6C-(1-butyl-1H-imidazolium-3-yl)-6A,6C-dideoxy-β-cyclodextrin chloride … Solvents: Water ; pH 6.0, 25 °C

参考文献：

Dicationic AC regioisomer cyclodextrins: mono-6A-ammonium-6C-alkylimidazolium-β-cyclodextrin chlorides as chiral selectors for enantioseparation

Dai, Yun; Wang, Shuye; Wu, Jianhua; Tang, Jian; Tang, Weihua, RSC Advances, 2012, 2(33), 12652-12656

合成路线：1 步

306-23-0