(2E)-1-(2-hydroxyphenyl)-3-phenylprop-2-en-1-one

• ChemBase编号: 83615
• 分子式: C15H12O2
• 平均质量: 224.25458
• 单一同位素质量: 224.08372962
• SMILES: O=C(c1ccccc1O)/C=C/c1ccccc1
• Canonical SMILES: O=C(c1ccccc1O)/C=C/c1ccccc1
• InChI: InChI=1S/C15H12O2/c16-14-9-5-4-8-13(14)15(17)11-10-12-6-2-1-3-7-12/h1-11,16H
• InChIKey: AETKQQBRKSELEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-1-(2-hydroxyphenyl)-3-phenylprop-2-en-1-one; 1-(2-hydroxyphenyl)-3-phenylprop-2-en-1-one
• IUPAC传统名: 2'-hydroxychalcone; 1-(2-hydroxyphenyl)-3-phenylprop-2-en-1-one
• 别名: 1-(2-羟基苯基)-3-苯基-2-丙烯-1-酮; ω-亚苄基-2-羟基苯乙酮; 2′-羟基查耳酮; 2'-羟基查耳酮; 2'-HYDROXY CHALCONE; (E)-2'-Hydroxy-chalcone; (E)-o-Hydroxyphenyl Styryl Ketone; NSC 170284; trans-2'-Hydroxychalcone; (2E)-1-(2-Hydroxyphenyl)-3-phenyl-2-propen-1-one; 1-(2-hydroxyphenyl)-3-phenylprop-2-en-1-one; 2′-Hydroxychalcone; 2-Hydroxybenzalacetophenone; 1-(2-Hydroxyphenyl)-3-phenyl-2-propenone; 2-Benzylidene-2'-hydroxyacetophenone; 1-(2-Hydroxyphenyl)-3-phenyl-2-propen-1-one; 2'-Hydroxychalcone

登记号

• CAS号: 888-12-0; 644-78-0; 1214-47-7
• EC号: 214-928-0
• MDL号: MFCD00016441
• Beilstein号: 976324
• PubChem SID: 162070732; 24846420; 24879958
• PubChem CID: 638276

理论计算性质

• Acid pKa: 7.1944566
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.2281337
• LogD (pH = 7.4): 3.825873
• Log P: 4.23676
• 摩尔折射率: 68.8579 cm^3
• 极化性: 25.958069 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Acetone; Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• 外观: Yellow Solid
• 熔点: 86-88 °C(lit.); 88°C; 88-92 °C; 89-91°C

安全信息

• RTECS编号: UD5579400
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36; 26-37
• TSCA收录: 是
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

药理学性质

• 相关基因信息: human ... IL1B(3553)rat ... Alox5(25290)

产品相关信息

• 纯度: ≥98.0% (HPLC); 98%; 98+%
• 级别: purum
• 线性分子式: C6H5CH=CHCOC6H4OH

详细说明

MP Biomedicals - 05224616

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 100633

包装
5 g in glass bottle

Toronto Research Chemicals - H949430

A synthetic chalcone with antibacterial and potential antitumoral activity.

参考文献

• Echeveria, C. et al.: Int. J. Mol. Sci., 10, 221 (2009)
• Cabrera, M. et al.: Bioorg. Med. Chem., 18, 5391 (2009)