3-(3,4-dimethoxyphenyl)-7-hydroxy-8-{[(2-hydroxyethyl)amino]methyl}-4H-chromen-4-one hydrochloride

• ChemBase ID: 223063
• Molecular Formular: C20H22ClNO6
• Molecular Mass: 407.84478
• Monoisotopic Mass: 407.11356511
• SMILES: c1(c(=O)c2c(c(c(cc2)O)CNCCO)oc1)c1cc(c(cc1)OC)OC.Cl
• Canonical SMILES: OCCNCc1c(O)ccc2c1occ(c2=O)c1ccc(c(c1)OC)OC.Cl
• InChI: InChI=1S/C20H21NO6.ClH/c1-25-17-6-3-12(9-18(17)26-2)15-11-27-20-13(19(15)24)4-5-16(23)14(20)10-21-7-8-22;/h3-6,9,11,21-23H,7-8,10H2,1-2H3;1H
• InChIKey: SWKSXOFPFYMBRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxyphenyl)-7-hydroxy-8-{[(2-hydroxyethyl)amino]methyl}-4H-chromen-4-one hydrochloride
• IUPAC Traditional name: 3-(3,4-dimethoxyphenyl)-7-hydroxy-8-{[(2-hydroxyethyl)amino]methyl}chromen-4-one hydrochloride

Database IDs

• PubChem SID: 164278973
• PubChem CID: 45490668

CALCULATED PROPERTIES

• Acid pKa: 5.3150387
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.29220885
• LogD (pH = 7.4): 0.49739268
• Log P: 0.49677607
• Molar Refractivity: 100.1878 cm^3
• Polarizability: 38.595467 Å^3
• Polar Surface Area: 97.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds