4-(2,7-difluoro-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzene-1,3-dicarboxylic acid

• ChemBase编号: 4299
• 分子式: C21H10F2O7
• 平均质量: 412.2967064
• 单一同位素质量: 412.0394591
• SMILES: OC(=O)c1cc(C(=O)O)c(cc1)c1c2cc(F)c(=O)cc2oc2cc(O)c(F)cc12
• Canonical SMILES: OC(=O)c1ccc(c(c1)C(=O)O)c1c2cc(F)c(=O)cc2oc2c1cc(F)c(c2)O
• InChI: InChI=1S/C21H10F2O7/c22-13-4-11-17(6-15(13)24)30-18-7-16(25)14(23)5-12(18)19(11)9-2-1-8(20(26)27)3-10(9)21(28)29/h1-7,24H,(H,26,27)(H,28,29)
• InChIKey: BRJCLSQFZSHLRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,7-difluoro-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzene-1,3-dicarboxylic acid
• IUPAC传统名: oregon green 488 carboxylate
• 别名: OREGON GREEN 488 CARBOXYLATE

登记号

• PubChem SID: 46508978; 160967731
• PubChem CID: 5289081

理论计算性质

JChem

• Acid pKa: 3.267303
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.59594816
• LogD (pH = 7.4): -4.4120026
• Log P: 3.012724
• 摩尔折射率: 111.0881 cm^3
• 极化性: 36.34 Å^3
• 极化表面积: 121.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.94
• LOG S: -4.78
• 溶解度: 6.90e-03 g/l

详细说明

DrugBank - DB04750

Drug information: experimental