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

• ChemBase ID: 4299
• Molecular Formular: C21H10F2O7
• Molecular Mass: 412.2967064
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,7-difluoro-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzene-1,3-dicarboxylic acid
• IUPAC Traditional name: oregon green 488 carboxylate
• Synonyms: OREGON GREEN 488 CARBOXYLATE

Database IDs

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.267303
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.59594816
• LogD (pH = 7.4): -4.4120026
• Log P: 3.012724
• Molar Refractivity: 111.0881 cm^3
• Polarizability: 36.34 Å^3
• Polar Surface Area: 121.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.94
• LOG S: -4.78
• Solubility (Water): 6.90e-03 g/l

DETAILS

DrugBank - DB04750

Drug information: experimental