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

• ChemBase编号: 75556
• 分子式: C15H10O3
• 平均质量: 238.2381
• 单一同位素质量: 238.06299418
• SMILES: o1c(c(O)c(=O)c2c1cccc2)c1ccccc1
• Canonical SMILES: O=c1c(O)c(oc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C15H10O3/c16-13-11-8-4-5-9-12(11)18-15(14(13)17)10-6-2-1-3-7-10/h1-9,17H
• InChIKey: HVQAJTFOCKOKIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-2-phenyl-4H-chromen-4-one
• IUPAC传统名: flavonol
• 别名: 黄酮醇; 3-羟基黄酮; 3-Hydroxy-2-phenylchromone; 3-Hydroxyflavone; 3-Hydroxyflavone

登记号

• CAS号: 577-85-5
• EC号: 209-416-9
• MDL号: MFCD00006832
• Beilstein号: 15789
• PubChem SID: 24895634; 162040474
• PubChem CID: 11349

理论计算性质

• Acid pKa: 9.292001
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7204907
• LogD (pH = 7.4): 2.7150288
• Log P: 2.7205608
• 摩尔折射率: 68.9386 cm^3
• 极化性: 25.878508 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: 168-172°C; 171-172 °C(lit.); 171-172°C

安全信息

• 保存注意事项: Irritant
• RTECS编号: LK8650000
• 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: 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: mouse ... Hexa(15211)

产品相关信息

• 纯度: ≥98%; 98+%

详细说明

Sigma Aldrich - H4280

包装
5 g in poly bottle
Application
Reactant involved in:
• Studies of photochemically-induced dioxygenase-type CO-release reactivity1
• Phase-transfer protection and deprotection of hydroxychromones2
• O-methylation with di-Me carbonate3Reactant involved in the synthesis of biologically active molecules including:
• 2-Chloropyridine derivatives for studies of antitumor agents and telomerase inhibitors4
• Dihydrochromenopyrazines and chromenoquinoxalines5Involved in studies of its electrochemical properties using voltammetric methodologies6