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

• ChemBase ID: 183248
• Molecular Formular: C22H24ClNO5
• Molecular Mass: 417.88266
• Monoisotopic Mass: 417.13430055
• SMILES: c1(c2c(c(=O)c(co2)c2cc3c(OCCO3)cc2)cc(c1O)CC)CN(C)C.Cl
• Canonical SMILES: CCc1cc2c(=O)c(coc2c(c1O)CN(C)C)c1ccc2c(c1)OCCO2.Cl
• InChI: InChI=1S/C22H23NO5.ClH/c1-4-13-9-15-21(25)17(12-28-22(15)16(20(13)24)11-23(2)3)14-5-6-18-19(10-14)27-8-7-26-18;/h5-6,9-10,12,24H,4,7-8,11H2,1-3H3;1H
• InChIKey: LBDNFQNKTQQJKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-[(dimethylamino)methyl]-6-ethyl-7-hydroxy-4H-chromen-4-one hydrochloride
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-[(dimethylamino)methyl]-6-ethyl-7-hydroxychromen-4-one hydrochloride

Database IDs

• PubChem SID: 164239158
• PubChem CID: 18593584

CALCULATED PROPERTIES

• Acid pKa: 5.5764494
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8756399
• LogD (pH = 7.4): 2.076382
• Log P: 2.1410258
• Molar Refractivity: 106.8634 cm^3
• Polarizability: 40.83449 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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