3-(3,4-dimethoxyphenyl)-7-hydroxy-4H-chromen-4-one

• ChemBase ID: 61315
• Molecular Formular: C17H14O5
• Molecular Mass: 298.29006
• Monoisotopic Mass: 298.08412355
• SMILES: c1(c(=O)c2c(oc1)cc(cc2)O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1coc2c(c1=O)ccc(c2)O
• InChI: InChI=1S/C17H14O5/c1-20-14-6-3-10(7-16(14)21-2)13-9-22-15-8-11(18)4-5-12(15)17(13)19/h3-9,18H,1-2H3
• InChIKey: VFZIJLPRJAQGFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxyphenyl)-7-hydroxy-4H-chromen-4-one
• IUPAC Traditional name: cladrin
• Synonyms: 3-(3,4-Dimethoxyphenyl)-7-hydroxy-4H-chromen-4-one

Database IDs

• MDL Number: MFCD00076013
• PubChem SID: 162027056
• PubChem CID: 5748605

CALCULATED PROPERTIES

• Acid pKa: 6.477863
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6755257
• LogD (pH = 7.4): 1.7719724
• Log P: 2.7186606
• Molar Refractivity: 80.6475 cm^3
• Polarizability: 30.918715 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Genuine Natural Compounds