2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-6-methoxy-4H-chromen-4-one

• ChemBase ID: 127365
• Molecular Formular: C18H16O7
• Molecular Mass: 344.31544
• Monoisotopic Mass: 344.08960285
• SMILES: O=c1c2c(O)c(OC)c(O)cc2oc(c1)c1ccc(OC)c(OC)c1
• Canonical SMILES: COc1cc(ccc1OC)c1cc(=O)c2c(o1)cc(c(c2O)OC)O
• InChI: InChI=1S/C18H16O7/c1-22-12-5-4-9(6-14(12)23-2)13-7-10(19)16-15(25-13)8-11(20)18(24-3)17(16)21/h4-8,20-21H,1-3H3
• InChIKey: DRRWBCNQOKKKOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-6-methoxy-4H-chromen-4-one
• IUPAC Traditional name: eupatilin
• Synonyms: Eupatilin; Eupatilin

Database IDs

• CAS Number: 22368-21-4
• PubChem SID: 162221686
• PubChem CID: 5273755
• Chemspider ID: 4438134
• Wikipedia Title: Eupatilin

CALCULATED PROPERTIES

• Acid pKa: 7.1012526
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.5265782
• LogD (pH = 7.4): 2.053767
• Log P: 2.5372407
• Molar Refractivity: 90.3226 cm^3
• Polarizability: 34.098778 Å^3
• Polar Surface Area: 94.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder

Pharmacology Properties

• Admin Routes: Oral
• Dependency Liability: None
• Legal Status: Rx-only. Not available in the US, Canada or UK