3-(1-benzofuran-2-yl)-6-[(dimethylamino)methyl]-7-hydroxy-8-methyl-4H-chromen-4-one hydrochloride

• ChemBase ID: 181781
• Molecular Formular: C21H20ClNO4
• Molecular Mass: 385.8408
• Monoisotopic Mass: 385.10808581
• SMILES: c1(c2oc3c(c2)cccc3)c(=O)c2c(c(c(c(c2)CN(C)C)O)C)oc1.Cl
• Canonical SMILES: CN(Cc1cc2c(=O)c(coc2c(c1O)C)c1cc2c(o1)cccc2)C.Cl
• InChI: InChI=1S/C21H19NO4.ClH/c1-12-19(23)14(10-22(2)3)8-15-20(24)16(11-25-21(12)15)18-9-13-6-4-5-7-17(13)26-18;/h4-9,11,23H,10H2,1-3H3;1H
• InChIKey: ACPJASQZQJONSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-benzofuran-2-yl)-6-[(dimethylamino)methyl]-7-hydroxy-8-methyl-4H-chromen-4-one hydrochloride
• IUPAC Traditional name: 3-(1-benzofuran-2-yl)-6-[(dimethylamino)methyl]-7-hydroxy-8-methylchromen-4-one hydrochloride

Database IDs

• PubChem SID: 164237691
• PubChem CID: 52993211

CALCULATED PROPERTIES

• Acid pKa: 5.72358
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8258789
• LogD (pH = 7.4): 2.2032104
• Log P: 2.2117188
• Molar Refractivity: 100.0236 cm^3
• Polarizability: 39.071766 Å^3
• Polar Surface Area: 62.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds