ethyl 5,7-dihydroxy-3-(4-methoxyphenyl)-4-oxo-4H-chromene-2-carboxylate

• ChemBase编号: 137752
• 分子式: C19H16O7
• 平均质量: 356.32614
• 单一同位素质量: 356.08960285
• SMILES: CCOC(=O)c1c(c(=O)c2c(cc(cc2o1)O)O)c1ccc(cc1)OC
• Canonical SMILES: CCOC(=O)c1oc2cc(O)cc(c2c(=O)c1c1ccc(cc1)OC)O
• InChI: InChI=1S/C19H16O7/c1-3-25-19(23)18-15(10-4-6-12(24-2)7-5-10)17(22)16-13(21)8-11(20)9-14(16)26-18/h4-9,20-21H,3H2,1-2H3
• InChIKey: WIXLQXLEPYJDRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5,7-dihydroxy-3-(4-methoxyphenyl)-4-oxo-4H-chromene-2-carboxylate
• IUPAC传统名: ethyl 5,7-dihydroxy-3-(4-methoxyphenyl)-4-oxochromene-2-carboxylate
• 别名: 2-乙氧羰基-5,7-二羟基-4′-甲氧基异黄酮; Ethyl 5,7-dihydroxy-3-(4-methoxyphenyl)-4-oxo-4H-benzo[b]pyran-2-carboxylate; 2-Carbethoxy-5,7-dihydroxy-4′-methoxyisoflavone

登记号

• CAS号: 15485-76-4
• EC号: 239-511-0
• MDL号: MFCD00006837
• PubChem SID: 162232013; 24892604
• PubChem CID: 5380187

理论计算性质

• Acid pKa: 6.5593557
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.5503774
• LogD (pH = 7.4): 2.7030947
• Log P: 3.5864284
• 摩尔折射率: 92.9882 cm^3
• 极化性: 35.34447 Å^3
• 极化表面积: 102.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 190-193 °C(lit.)

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• Empirical Formula (Hill Notation): C19H16O7
• 分类: Derivatives & analogs of Natural Compounds

详细说明

Sigma Aldrich - C3308

包装
1 g in glass bottle