4,8-dihydroxy-3-[3-oxo-1-(2H5)phenylbutyl]-2H-chromen-2-one

• ChemBase编号: 171460
• 分子式: C19H16O5
• 平均质量: 324.32734
• 单一同位素质量: 324.09977361
• SMILES: c12c(c(c(c(=O)o1)C(CC(=O)C)c1ccccc1)O)cccc2O
• Canonical SMILES: CC(=O)CC(c1c(=O)oc2c(c1O)cccc2O)c1ccccc1
• InChI: InChI=1S/C19H16O5/c1-11(20)10-14(12-6-3-2-4-7-12)16-17(22)13-8-5-9-15(21)18(13)24-19(16)23/h2-9,14,21-22H,10H2,1H3
• InChIKey: BHBOXPNWDGYJNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,8-dihydroxy-3-[3-oxo-1-(^2H₅)phenylbutyl]-2H-chromen-2-one
• IUPAC传统名: 4,8-dihydroxy-3-[3-oxo-1-(^2H₅)phenylbutyl]chromen-2-one
• 别名: 4,8-Dihydroxy-3-[3-oxo-1-(phenyl-d5)-butyl]-2H-1-benzopyran-2-one; 3-(α-Αcetonylbenzyl)-4,8-dihydroxycoumarin-d5; 8-Hydroxy Warfarin-d5

登记号

• PubChem SID: 164227370
• PubChem CID: 57369216

理论计算性质

• Acid pKa: 6.014071
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9753466
• LogD (pH = 7.4): 1.7029098
• Log P: 3.091142
• 摩尔折射率: 88.841 cm^3
• 极化性: 33.97733 Å^3
• 极化表面积: 83.83 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

• 溶解度: Methanol
• 外观: White Solid
• 熔点: 187-189°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - H996142

A labelled minor CYP1A2 metabolite of Warfarin.

参考文献

• Nelsestuen, G., et al.: J. Biol. Chem., 249, 6347 (1974)
• Zhang, Z., et al.: Drug Metab. Dispos., 23, 1339 (1974)
• Evans, W., et al.: Science, 286, 487 (1974)