methyl 2-(7-hydroxy-8-methyl-2-oxo-2H-chromen-4-yl)acetate

• ChemBase编号: 59876
• 分子式: C13H12O5
• 平均质量: 248.23138
• 单一同位素质量: 248.06847348
• SMILES: c12c(c(cc(=O)o1)CC(=O)OC)ccc(c2C)O
• Canonical SMILES: COC(=O)Cc1cc(=O)oc2c1ccc(c2C)O
• InChI: InChI=1S/C13H12O5/c1-7-10(14)4-3-9-8(5-11(15)17-2)6-12(16)18-13(7)9/h3-4,6,14H,5H2,1-2H3
• InChIKey: WMUYFTOUXUEMBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(7-hydroxy-8-methyl-2-oxo-2H-chromen-4-yl)acetate
• IUPAC传统名: methyl 2-(7-hydroxy-8-methyl-2-oxochromen-4-yl)acetate
• 别名: Methyl (7-hydroxy-8-methyl-2-oxo-2H-chromen-4-yl)-acetate

登记号

• MDL号: MFCD06001867
• PubChem SID: 162064639
• PubChem CID: 5513690

理论计算性质

• Acid pKa: 8.203654
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5619779
• LogD (pH = 7.4): 1.4998392
• Log P: 1.5628313
• 摩尔折射率: 63.8882 cm^3
• 极化性: 24.412767 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

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false