3,8-dibromo-7-hydroxy-4-methyl-2H-chromen-2-one

• ChemBase编号: 5436
• 分子式: C10H6Br2O3
• 平均质量: 333.96084
• 单一同位素质量: 331.86836805
• SMILES: Brc1c(=O)oc2c(c1C)ccc(c2Br)O
• Canonical SMILES: Oc1ccc2c(c1Br)oc(=O)c(c2C)Br
• InChI: InChI=1S/C10H6Br2O3/c1-4-5-2-3-6(13)8(12)9(5)15-10(14)7(4)11/h2-3,13H,1H3
• InChIKey: MSOLROYRAHCJNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,8-dibromo-7-hydroxy-4-methyl-2H-chromen-2-one
• IUPAC传统名: 3,8-dibromo-7-hydroxy-4-methylchromen-2-one
• 别名: 3,8-DIBROMO-7-HYDROXY-4-METHYL-2H-CHROMEN-2-ONE

登记号

• PubChem SID: 160968864; 99444273
• PubChem CID: 5795340

理论计算性质

JChem

• Acid pKa: 6.3353353
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3146765
• LogD (pH = 7.4): 2.308402
• Log P: 3.373435
• 摩尔折射率: 63.0436 cm^3
• 极化性: 24.080395 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.64
• LOG S: -3.6
• 溶解度: 8.47e-02 g/l

详细说明

DrugBank - DB07802

Drug information: experimental