2-(3,4-dimethoxyphenyl)-4H-benzo[h]chromen-4-one

• ChemBase编号: 155044
• 分子式: C21H16O4
• 平均质量: 332.34934
• 单一同位素质量: 332.10485899
• SMILES: COc1ccc(cc1OC)c1cc(=O)c2ccc3ccccc3c2o1
• Canonical SMILES: COc1ccc(cc1OC)c1cc(=O)c2c(o1)c1ccccc1cc2
• InChI: InChI=1S/C21H16O4/c1-23-18-10-8-14(11-20(18)24-2)19-12-17(22)16-9-7-13-5-3-4-6-15(13)21(16)25-19/h3-12H,1-2H3
• InChIKey: QDZQDIUUJDAORK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethoxyphenyl)-4H-benzo[h]chromen-4-one
• IUPAC传统名: 2-(3,4-dimethoxyphenyl)benzo[h]chromen-4-one
• 别名: 2-(3,4-Dimethoxyphenyl)-benzo[h]chromen-4-one; NSC 123391; DiMNF

登记号

• CAS号: 14756-24-2
• MDL号: MFCD00143008
• PubChem SID: 162249182
• PubChem CID: 276138

理论计算性质

• Acid pKa: 15.59853
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6415193
• LogD (pH = 7.4): 3.6415193
• Log P: 3.6415193
• 摩尔折射率: 96.3478 cm^3
• 极化性: 37.829536 Å^3
• 极化表面积: 44.76 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: DMSO: ≥13 mg/mL
• 外观: white to tan powder

安全信息

• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 德国WGK号: 3
• 危险公开号: 25
• 安全公开号: 45
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H301
• GHS警示性声明: P301 + P310
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C21H16O4

详细说明

Sigma Aldrich - SML0079

Biochem/physiol Actions
DiMNF is a naphthoflavone derivative, selective aryl hydrocarbon receptor modulator (SAhRM). DiMNF is an AHR ligand that does not induce the expression of AHR dependent genes, such as CYP1A1, but inhibits the expression of cytokine-induced acute phase response proteins such as serum amyloid A and complement C3.