4-hydroxy-3-[3-oxo-1-(2H5)phenylbutyl]-2H-chromen-2-one

• ChemBase编号: 179454
• 分子式: C19H16O4
• 平均质量: 308.32794
• 单一同位素质量: 308.10485899
• SMILES: c12c(c(c(c(=O)o1)C(CC(=O)C)c1ccccc1)O)cccc2
• Canonical SMILES: CC(=O)CC(c1c(=O)oc2c(c1O)cccc2)c1ccccc1
• InChI: InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3
• InChIKey: PJVWKTKQMONHTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-3-[3-oxo-1-(^2H₅)phenylbutyl]-2H-chromen-2-one
• IUPAC传统名: 4-hydroxy-3-[3-oxo-1-(^2H₅)phenylbutyl]chromen-2-one
• 别名: 4-Hydroxy-3-(3-oxo-1-phenyl-d5-butyl)-2H-1-benzopyran-2-one; 3-(α-Acetonylbenzyl)-4-hydroxy-coumarin-d5; Warf compound 42-d5; Rodex-d5; Sakarat X-d5; Warfotox-d5; Warfarin-d5

登记号

• PubChem SID: 164235364
• PubChem CID: 54727559

理论计算性质

• Acid pKa: 6.330688
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6849828
• LogD (pH = 7.4): 1.6473457
• Log P: 2.7447073
• 摩尔折射率: 86.8601 cm^3
• 极化性: 33.361725 Å^3
• 极化表面积: 63.6 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: DMSO; Methanol
• 外观: Off White to Pale Yellow Solid
• 熔点: 154-157°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - W498502

Coumarin anticoagulant.

参考文献

• Hagan, E.C., et al.: J. Am. Pharm. Assoc. Sci. Ed., 42, 379 (1953)
• Bell, R.G., et al.: Biochemistry, 11, 1959 (1953)
• Valente, J.E., et al.: J. Med. Chem., 20, 1489 (1953)
• Back, N., et al.: Pharmacol. Res. Commun., 10, 445, (1953)
• Babhair, S.A., et al.