7-hydroxy-2-phenyl-4H-chromen-4-one

• ChemBase编号: 75574
• 分子式: C15H10O3
• 平均质量: 238.2381
• 单一同位素质量: 238.06299418
• SMILES: o1c(cc(=O)c2c1cc(cc2)O)c1ccccc1
• Canonical SMILES: Oc1ccc2c(c1)oc(cc2=O)c1ccccc1
• InChI: InChI=1S/C15H10O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-9,16H
• InChIKey: MQGPSCMMNJKMHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-2-phenyl-4H-chromen-4-one
• IUPAC传统名: 7-hydroxyflavone
• 别名: 7-羟基黄酮; 7-Hydroxy-2-phenylchromone; 7-Hydroxy-2-phenyl-4H-1-benzopyran-4-one; NSC 94258; 7-Hydroxyflavone; 7-Hydroxyflavone

登记号

• CAS号: 6665-86-7
• EC号: 229-705-3
• MDL号: MFCD00006835
• Beilstein号: 194089
• PubChem SID: 24895522; 162040492
• PubChem CID: 5281894

理论计算性质

• Acid pKa: 6.5059705
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.623263
• LogD (pH = 7.4): 1.7405493
• Log P: 2.6638198
• 摩尔折射率: 68.9521 cm^3
• 极化性: 25.867973 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 245-247 °C(lit.); 245-247°C; 245-247°C

安全信息

• 保存注意事项: Irritant
• 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: 26-37; 26-37/39
• TSCA收录: 否
• 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: mouse ... Hexa(15211)rat ... Ar(24208), Gabra2(29706)

产品相关信息

• 纯度: ≥98%; 98%

详细说明

Sigma Aldrich - H4530

包装
1 g in poly bottle
Application
Reactant:
• Acting as a biologically valuable acceptor in O-glycosidation reactions1
• Involved in synthesis of fully phosphorylated flavones for use as pancreatic cholesterol esterase inhibitors2
• For O-methylation with di-Me carbonate3
• Linked by a polymethylene chain for synthesis of α1-adrenoceptor antagonists4
• Involved in Baylis-Hillman reactions5
• Involved in phase-transfer catalyzed glucosylation for synthesis of glucosylated flavonoids6