methyl 2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetate

• ChemBase编号: 59608
• 分子式: C13H12O5
• 平均质量: 248.23138
• 单一同位素质量: 248.06847348
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C13H12O5/c1-7-9-4-3-8(14)5-11(9)18-13(16)10(7)6-12(15)17-2/h3-5,14H,6H2,1-2H3
• InChIKey: CXVNWNKFVYXEHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetate
• IUPAC传统名: methyl 2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetate
• 别名: methyl 2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetate; Methyl (7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-acetate

登记号

• MDL号: MFCD03661530
• PubChem SID: 162064371
• PubChem CID: 5396665

理论计算性质

• Log P: 1.4449604
• 摩尔折射率: 63.2041 cm^3
• 极化性: 24.484652 Å^3
• 极化表面积: 72.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 7.7656455
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4426258
• LogD (pH = 7.4): 1.2905391

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds