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(R)-2-羟基-4-苯基丁酸乙酯 | 90315-82-5

(R)-2-羟基-4-苯基丁酸乙酯
ethyl (2R)-2-hydroxy-4-phenylbutanoate
90315-82-5
C12H16O3
208.253643989563
如需查看该化合物的详细结构式,mol文件,smile,InChi 请点击:(R)-2-羟基-4-苯基丁酸乙酯结构式
87571263
名称和标识符
MDL MFCD00077794
InChIKey ZJYKSSGYDPNKQS-LLVKDONJSA-N
Inchi 1S/C12H16O3/c1-2-15-12(14)11(13)9-8-10-6-4-3-5-7-10/h3-7,11,13H,2,8-9H2,1H3/t11-/m1/s1
SMILES C(C1C=CC=CC=1)C[C@@H](O)C(=O)OCC
BRN 3590943
别名信息
- 中文别名 -
  • (R)-2-羟基-4-苯基丁酸乙酯
  • R-2-羟基-4-苯基丁酸乙酯
  • (R)-(-)-2-羟基-4-苯基丁酸乙酯
  • R-(-)-2-羟基-4-苯基丁酸乙酯
  • (R)2-羟基-4-苯基丁酸乙酯
  • Ethyl (R)-2-Hydroxy-4-phenylbutyrate (R)-2-羟基-4-苯基丁酸乙酯
  • R(-)-2-羟基-4-苯基丁酸乙酯
  • (R)-2-羟基苯丁酸乙酯
  • (R)-4-苯基-2-羟基丁酸乙酯
  • )-(-)-2-羟基-4-苯基丁酸乙酯
  • -2-羟基-4-苯基丁酸乙酯
- 英文别名 -
  • Ethyl (R)-2-hydroxy-4-phenylbutyrate
  • (R)-2-Hydroxy-4-Phenylbutric Acid Ethyl Ester
  • R-2-Hydroxy-4-butylphenyacetate
  • (R)-ethyl-2-hydroxy-4-phenylbutanoate
  • R-2-Hydroxy-4-phenyl butyric acid ethyl ester
  • Ethyl (R)-(-)-2-Hydroxy-4-Phenylbutyrate
  • Ethyl R-(-)-2-hydroxy-4-phenylbutyrate
  • (R)-(-)-2-HYDROXY-4-PHENYLBUTYRATE ETHYL ESTER
  • (R)-2-Hydroxy-4-phenylbutyric Acid Ethyl Ester
  • ethyl (2R)-2-hydroxy-4-phenylbutanoate
  • Ethyl(R)-2-hydroxy-4-phenylbutanoate
  • (R)-ethyl 2-hydroxy-4-phenylbutanoate
  • QP7IWH2QOX
  • (R)-(-)-2-Hydroxy-4-phenylbutyric acid ethyl ester
  • ethyl (R)-2-hydroxy-4-phenylbutanoate
  • (r)-2-hydroxy-4-phenylbutyrate
  • (R)-Ethyl2-Hydroxy-4-phenylbutanoate
  • (r)-ethyl-
  • Benzenebutanoic acid, α-hydroxy-, ethyl ester, (R)- (ZCI)
  • (R)-2-Hydroxy-4-phenylbutanoic acid ethyl ester
  • (R)-4-Phenyl-2-hydroxybutanoic acid ethyl ester
  • (R)-Ethyl 2-hydroxy-4-phenylbutanoic acid
  • (R)-Ethyl 4-phenyl-2-hydroxybutanoate
  • (R)-Ethyl2-hydroxy-4-phenylbutanoate
  • (αR)-α-Hydroxybenzenebutanoic acid ethyl ester
  • Ethyl (2R)-2-hydroxy-4-phenylbutyrate
  • Ethyl (R)-2-hydroxy-4-phenylbutanoate
  • Ethyl (R)-4-phenyl-2-hydroxybutyrate
  • Ethyl 2(R)-hydroxy-4-phenylbutyrate
物化性质
实验特性
LogP 1.54320
PSA 46.53000
折射率 n20/D 1.504(lit.)
水溶性 不溶
沸点 120°C/1mmHg(lit.)
熔点 NA
闪点 华氏:302 °F
摄氏:150 °C
颜色与性状 Colorless to Yellow Liquid
溶解性 不能溶解于水
比旋光度 -10 º (c=neat)
光学活性 [α]21/D −10°, neat
密度 1.075 g/mL at 20 °C(lit.)
计算特性
精确分子量 208.11000
氢键供体数量 1
氢键受体数量 3
可旋转化学键数量 6
同位素质量 208.11
重原子数量 15
复杂度 185
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) 2.2
互变异构体数量
表面电荷 0
拓扑分子极性表面积 46.5
海关数据
海关编码 2942000000
海关数据

中国海关编码:

2918199090

概述:

HS: 2918199090. 其他含醇基但不含其他含氧基羧酸(包括其酸酐、酰卤化物、过氧化物和过氧酸及该税号的衍生物). 增值税率:17.0%. 退税率:9.0%. 监管条件:无. 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

Summary:

2918199090 other carboxylic acids with alcohol function but without other oxygen function, their anhydrides, halides, peroxides, peroxyacids and their derivatives。Supervision conditions:None。VAT:17.0%。Tax rebate rate:9.0%。MFN tariff:6.5%。General tariff:30.0%

生产方法和用途
用途 用于制成ACE-inhibitors的中间体
合成路线

合成路线:1 步

反应条件:
参考文献:
Ultrasonics in asymmetric syntheses. Sonochemical enantioselective hydrogenation of prochiral C=O groups over platinum catalysts
Torok, Bela; Balazsik, Katalin; Szollosi, Gyorgy; Felfoldi, Karoly; Bartok, Mihaly, Chirality, 1999, 11, 470-474

合成路线:1 步

反应条件:
参考文献:
Stereochemical control in microbial reduction. Part 31: Reduction of alkyl 2-oxo-4-arylbutyrates by baker's yeast under selected reaction conditions
Dao, Duc Hai; Okamura, Mutsuo; Akasaka, Takeshi; Kawai, Yasushi; Hida, Kouichi; et al, Tetrahedron: Asymmetry, 1998, 9(15), 2725-2737

合成路线:1 步

反应条件:
参考文献:
An efficient synthesis of ethyl(R)-2-hydroxy-4-phenylbutyrate: a useful intermediate in the synthesis of converting enzyme inhibitors
Flynn, Gary A.; Beight, Douglas W., Tetrahedron Letters, 1988, 29(4), 423-6

合成路线:1 步

反应条件:
参考文献:
(+)-(2S,3S)-Bis(diphenylphosphino)bicyclo[2.2.1]hept-5-ene
Whiteker, Gregory T., e-EROS Encyclopedia of Reagents for Organic Synthesis, 2001, 1, 1-2

合成路线:1 步

反应条件:
参考文献:
Biochemical characterisation of a NADPH-dependent carbonyl reductase from Neurospora crassa reducing α- and β-keto esters
Richter, Nina; Hummel, Werner, Enzyme and Microbial Technology, 2011, 48(6-7), 472-479

合成路线:1 步

反应条件:
参考文献:
Angiotensin-converting enzyme inhibitors. Perhydro-1,4-thiazepin-5-one derivatives
Yanagisawa, Hiroaki; Ishihara, Sadao; Ando, Akiko; Kanazaki, Takuro; Miyamoto, Shuichi; et al, Journal of Medicinal Chemistry, 1987, 30(11), 1984-91

合成路线:1 步

反应条件:
参考文献:
Synthesis of optical active compound Ethyl (R)-2-hydroxy-4-phenylbutyrate
Li, Li-xin; Li, Jun; Xie, Ming-gui, Sichuan Daxue Xuebao, 2003, 35(4), 106-108

合成路线:1 步

反应条件:
参考文献:
Chemo-enzymatic synthesis of ethyl (R)-2-hydroxy-4-phenylbutyrate
D'Arrigo, Paola; Pedrocchi-Fantoni, Giuseppe; Servi, Stefano, Tetrahedron: Asymmetry, 2010, 21(8), 914-918

合成路线:1 步

反应条件:
参考文献:
Tunable dendritic ligands of chiral 1,2-diamine and their application in asymmetric transfer hydrogenation
Liu, Weiguo; Cui, Xin; Cun, Linfeng; Zhu, Jin; Deng, Jingen, Tetrahedron: Asymmetry, 2005, 16(15), 2525-2530

合成路线:1 步

反应条件:
参考文献:
A new chemo-enzymatic route to chiral 2-hydroxy-4-phenylbutyrates by combining lactonase-mediated resolution with hydrogenation over Pd/C
Chen, Bing; Yin, Hai-Feng; Wang, Zhen-Sheng; Liu, Jia-Ying; Xu, Jian-He, Chemical Communications (Cambridge, 2010, 46(16), 2754-2756

合成路线:1 步

反应条件:
参考文献:
Enantioselective synthesis of ethyl (R)-2-hydroxy-4-phenylbutanoate
Liu, Yu; Li, Xiang; Liu, Xiaocheng; He, Jiajun; Liu, Duan, Huaxue Yu Shengwu Gongcheng, 2009, 26(7), 37-39

合成路线:1 步

反应条件:
参考文献:
Enantio- and regiospecific reduction of ethyl 4-phenyl-2,4-dioxobutyrate with baker's yeast: preparation of (R)-HPB ester
Fadnavis, Nitin W.; Radhika, Kasiraman R., Tetrahedron: Asymmetry, 2004, 15(21), 3443-3447

合成路线:1 步

反应条件:
参考文献:
New Technical Synthesis of Ethyl (R)-2-Hydroxy-4-phenylbutyrate of High Enantiomeric Purity
Herold, P.; Indolese, A. F.; Studer, M.; Jalett, H. P.; Siegrist, U.; et al, Tetrahedron, 2000, 56(35), 6497-6499

合成路线:1 步

反应条件:
参考文献:
The design and synthesis of the angiotensin-converting enzyme inhibitor cilazapril and related bicyclic compounds
Attwood, Michael R.; Hassall, Cedric H.; Krohn, Antonin; Lawton, Geoffrey; Redshaw, Sally, Journal of the Chemical Society, 1986, (6), 1011-19

合成路线:1 步

反应条件:
参考文献:
Chiral Surfactant-Type Catalyst: Enantioselective Reduction of Long-Chain Aliphatic Ketoesters in Water
Lin, Zechao; Li, Jiahong; Huang, Qingfei; Huang, Qiuya; Wang, Qiwei; et al, Journal of Organic Chemistry, 2015, 80(9), 4419-4429
专业数据库参考
PubChemId 87571263
参考资料
Reaxys RN 3590943
Beilstein 10(1)117
产品用途
用于制成ACE-inhibitors的中间体
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