3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylic acid

• ChemBase编号: 89652
• 分子式: C17H12O4
• 平均质量: 280.27478
• 单一同位素质量: 280.07355886
• SMILES: o1c2c(cccc2c(=O)c(c1c1ccccc1)C)C(=O)O
• Canonical SMILES: OC(=O)c1cccc2c1oc(c1ccccc1)c(c2=O)C
• InChI: InChI=1S/C17H12O4/c1-10-14(18)12-8-5-9-13(17(19)20)16(12)21-15(10)11-6-3-2-4-7-11/h2-9H,1H3,(H,19,20)
• InChIKey: KMMBBZOSQNLLMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylic acid
• IUPAC传统名: 8-carboxy-3-methylflavone; 3-methyl-4-oxo-2-phenylchromene-8-carboxylic acid
• 别名: 3-甲基黄酮-8-甲酸; 3-Methylflavone-8-carboxylic acid; 3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylic acid; 3-Methylflavone-8-carboxylic acid; 3-Methyl-4-oxo-2-phenyl-4H-1-benzopyran-8-carboxylic Acid; 8-Carboxy-3-methylflavone

登记号

• CAS号: 3468-01-7
• EC号: 222-425-2
• MDL号: MFCD00040998
• Beilstein号: 1433509
• PubChem SID: 162076515
• PubChem CID: 77016

理论计算性质

• Acid pKa: 3.4341683
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9656527
• LogD (pH = 7.4): -0.37350392
• Log P: 3.0205185
• 摩尔折射率: 78.5845 cm^3
• 极化性: 29.434797 Å^3
• 极化表面积: 63.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: White Solid
• 熔点: 234-236°C; 234-236°C; 234-237°C
• 疏水性(logP): 3.553

安全信息

• 保存条件: Refrigerator
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 危险公开号: 36/37/38
• 安全公开号: 26-37
• TSCA收录: 否
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A

产品相关信息

• 纯度: 95%; 98%; 98+%
• 分类: Derivatives & analogs of Natural Compounds

详细说明

Toronto Research Chemicals - M305220

The main active metabolite of Flavoxate hydrochloride (FX) in human.

参考文献

• Da Re, P., et al.: J. Med. Chem., 2, 263 (1960)
• Bertoli, M., et al.: Pharmacol. Res. Commun., 8, 417 (1960)
• Ammon, S., et al.: Br. J. Clin. Pharma., 48, 317 (1960)