88241-65-0 (香豆素 6,(2E)-3-{1,1'-biphenyl-4-yl}prop-2-enoic acid)

CAS号:
88241-65-0
中文名称:
香豆素 6
英文名称:
(2E)-3-{1,1'-biphenyl-4-yl}prop-2-enoic acid
分子式:
C15H12O2
分子量:
224.254584312439

香豆素 6(88241-65-0)名称与标识符

名称

中文别名:
(E)-4-苯基肉桂酸;反式对苯基苯乙烯酸;香豆素 6;反式-4-苯基肉桂酸;
英文别名:
2-Propenoic acid,3-[1,1'-biphenyl]-4-yl-, (2E)-;7Α-METHYL-3,3-DIMETHOXY-5(10)-ESTRENE-17-ONE;trans-p-Phenylcinnamic Acid;(E)-4-Phenylcinnamic acid;trans-3-(4-Phenylphenyl)-2-propenoic acid;(2E)-3-[1,1′-Biphenyl]-4-yl-2-propenoic acid (ACI);2-Propenoic acid, 3-[1,1′-biphenyl]-4-yl-, (E)- (ZCI);(E)-3-([1,1′-Biphenyl]-4-yl)acrylic acid;trans-4-Phenylcinnamic acid;4-Phenylcinnamic acid;(2E)-3-biphenyl-4-ylacrylic acid;EN300-833098;(e)-3-(biphenyl-4-yl)acrylic acid;2-propenoic acid, 3-[1,1'-biphenyl]-4-yl-, (2E)-;(2E)-3-{[1,1'-BIPHENYL]-4-YL}PROP-2-ENOIC ACID;3-([1,1'-Biphenyl]-4-yl)acrylic acid;NS00051791;MFCD00014010;JS-042C;CHEMBL3621534;BDBM50124584;p-Phenylcinnamic acid;AH-034/04876017;F2147-0938;J-501863;88241-65-0;CS-0156434;13026-23-8;(E)-3-(4-phenylphenyl)prop-2-enoic acid;AKOS000263551;ALBB-010269;SCHEMBL165794;EN300-152469;(E)-3-([1,1'-biphenyl]-4-yl)acrylic acid;(2E)-3-(4-phenylphenyl)prop-2-enoic acid;3-[1,1'-biphenyl]-4-ylacrylic acid;3-[1,1'-Biphenyl]-4-yl-2-propenoic acid, AldrichCPR;

标识符

MDL:
MFCD00014010
InChIKey:
DMJDEZUEYXVYNO-DHZHZOJOSA-N
Inchi:
1S/C15H12O2/c16-15(17)11-8-12-6-9-14(10-7-12)13-4-2-1-3-5-13/h1-11H,(H,16,17)/b11-8+
SMILES:
C(/C1C=CC(C2C=CC=CC=2)=CC=1)=C\C(=O)O

香豆素 6(88241-65-0)物化性质

实验特性

  • 沸点 : 412.912 °C at 760 mmHg
  • 熔点 : 226.4-228.7 ºC
  • 闪点 : 308.021 °C
  • 溶解度 : 几乎不溶 (0.061 g/L) (25 ºC),
  • 颜色与性状 : 未确定
  • 溶解性 : 溶解于二甲基甲酰胺
  • 密度 : 1.178±0.06 g/cm3 (20 ºC 760 Torr),

计算特性

  • 精确分子量 : 224.083729621g/mol
  • 氢键供体数量 : 1
  • 氢键受体数量 : 2
  • 可旋转化学键数量 : 3
  • 同位素质量 : 224.083729621g/mol
  • 重原子数量 : 17
  • 复杂度 : 24.8
  • 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) : 0.2
  • 互变异构体数量 : 无
  • 表面电荷 : 0
  • 拓扑分子极性表面积 : 37.3Ų

香豆素 6(88241-65-0)安全信息

香豆素 6(88241-65-0)推荐厂家 更多厂家(16)

香豆素 6(88241-65-0)合成路线

合成路线:1 步
反应条件:
参考文献:
TiCl4-mediated olefination of aldehydes with acetic acid and alkyl acetates. A stereoselective approach to (E)-α,β-unsaturated carboxylic acids and esters
Augustine, John Kallikat; et al, Tetrahedron Letters, 2014, 55(24), 3503-3506
合成路线:1 步
反应条件:
参考文献:
Rational modifications on a benzylidene-acrylohydrazide antiviral scaffold, synthesis and evaluation of bioactivity against Chikungunya virus
Giancotti, Gilda; et al, European Journal of Medicinal Chemistry, 2018, 149, 56-68
合成路线:1 步
反应条件:
参考文献:
Synthesis, molecular modeling and biological evaluation of β-ketoacyl-acyl carrier protein synthase III (FabH) as novel antibacterial agents
Zhang, Hong-Jia; et al, Bioorganic & Medicinal Chemistry, 2011, 19(15), 4513-4519
合成路线:1 步
反应条件:
参考文献:
Synthesis, molecular modeling, and biological evaluation of cinnamic acid metronidazole ester derivatives as novel anticancer agents
Qian, Yong; et al, Bioorganic & Medicinal Chemistry, 2010, 18(14), 4991-4996
合成路线:1 步
反应条件:
参考文献:
Traceless sulfone linker cleavage triggered by ozonolysis: solid-phase synthesis of diverse α-β-unsaturated carbonyl compounds
Chang, Yi-Fan; et al, Tetrahedron Letters, 2008, 49(3), 543-547
合成路线:1 步
反应条件:
参考文献:
Stereoselective defluorinative carboxylation of gem-difluoroalkenes with carbon dioxide
Xie, Shi-Liang; et al, Organic Chemistry Frontiers, 2019, 6(21), 3678-3682
合成路线:1 步
反应条件:
参考文献:
Stereoselective electrochemical carboxylation of α,β-unsaturated sulfones
Yang, Zi-Xin; et al, Chinese Chemical Letters, 2023, 34(6),
合成路线:1 步
反应条件:
参考文献:
Visible-light promoted oxidative cyclization of cinnamic acid derivatives using xanthone as the photocatalyst
Zhao, Bin; et al, Organic & Biomolecular Chemistry, 2021, 19(3), 568-573
合成路线:1 步
反应条件:
参考文献:
Carboxylation of Alkenyl Boronic Acids and Alkenyl Boronic Acid Pinacol Esters with CO2 Catalyzed by Cuprous Halide
Hong, Junting; et al, European Journal of Organic Chemistry, 2020, 2020(19), 2813-2818
合成路线:1 步
反应条件:
参考文献:
Carboxylation of styrenes with CBr4 and DMSO via cooperative photoredox and cobalt catalysis
Song, Cai-xia; et al, RSC Advances, 2017, 7(19), 11233-11243
合成路线:2 步
反应条件:
参考文献:
Traceless sulfone linker cleavage triggered by ozonolysis: solid-phase synthesis of diverse α-β-unsaturated carbonyl compounds
Chang, Yi-Fan; et al, Tetrahedron Letters, 2008, 49(3), 543-547
合成路线:2 步
反应条件:
参考文献:
Traceless sulfone linker cleavage triggered by ozonolysis: solid-phase synthesis of diverse α-β-unsaturated carbonyl compounds
Chang, Yi-Fan; et al, Tetrahedron Letters, 2008, 49(3), 543-547
合成路线:2 步
反应条件:
参考文献:
Carboxylation of styrenes with CBr4 and DMSO via cooperative photoredox and cobalt catalysis
Song, Cai-xia; et al, RSC Advances, 2017, 7(19), 11233-11243
合成路线:2 步
反应条件:
参考文献:
Stereoselective electrochemical carboxylation of α,β-unsaturated sulfones
Yang, Zi-Xin; et al, Chinese Chemical Letters, 2023, 34(6),
合成路线:1 步
反应条件:
参考文献:
Tailored Mutants of Phenylalanine Ammonia-Lyase from Petroselinum crispum for the Synthesis of Bulky L- and D-Arylalanines
Filip, Alina; et al, ChemCatChem, 2018, 10(12), 2627-2633
合成路线:2 步
反应条件:
参考文献:
Tailored Mutants of Phenylalanine Ammonia-Lyase from Petroselinum crispum for the Synthesis of Bulky L- and D-Arylalanines
Filip, Alina; et al, ChemCatChem, 2018, 10(12), 2627-2633
合成路线:3 步
反应条件:
参考文献:
Tailored Mutants of Phenylalanine Ammonia-Lyase from Petroselinum crispum for the Synthesis of Bulky L- and D-Arylalanines
Filip, Alina; et al, ChemCatChem, 2018, 10(12), 2627-2633
合成路线:4 步
反应条件:
参考文献:
Tailored Mutants of Phenylalanine Ammonia-Lyase from Petroselinum crispum for the Synthesis of Bulky L- and D-Arylalanines
Filip, Alina; et al, ChemCatChem, 2018, 10(12), 2627-2633
合成路线:5 步
反应条件:
参考文献:
Tailored Mutants of Phenylalanine Ammonia-Lyase from Petroselinum crispum for the Synthesis of Bulky L- and D-Arylalanines
Filip, Alina; et al, ChemCatChem, 2018, 10(12), 2627-2633
合成路线:6 步
反应条件:
参考文献:
Tailored Mutants of Phenylalanine Ammonia-Lyase from Petroselinum crispum for the Synthesis of Bulky L- and D-Arylalanines
Filip, Alina; et al, ChemCatChem, 2018, 10(12), 2627-2633