methyl 3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-6-yl)propanoate

• ChemBase编号: 119888
• 分子式: C14H14O5
• 平均质量: 262.25796
• 单一同位素质量: 262.08412355
• SMILES: c12c(c(cc(=O)o1)C)cc(c(c2)O)CCC(=O)OC
• Canonical SMILES: COC(=O)CCc1cc2c(C)cc(=O)oc2cc1O
• InChI: InChI=1S/C14H14O5/c1-8-5-14(17)19-12-7-11(15)9(6-10(8)12)3-4-13(16)18-2/h5-7,15H,3-4H2,1-2H3
• InChIKey: AHVJWSQRGJLXFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-6-yl)propanoate
• IUPAC传统名: methyl 3-(7-hydroxy-4-methyl-2-oxochromen-6-yl)propanoate
• 别名: methyl 3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-6-yl)propanoate

登记号

• MDL号: MFCD07808408
• PubChem SID: 162108148
• PubChem CID: 8073307

理论计算性质

• Acid pKa: 7.6354556
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0042527
• LogD (pH = 7.4): 1.8099601
• Log P: 2.0073998
• 摩尔折射率: 68.4892 cm^3
• 极化性: 26.313276 Å^3
• 极化表面积: 72.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.209

产品相关信息

• 纯度: 95%