methyl 2-(8-{[(2H-1,3-benzodioxol-5-ylmethyl)amino]methyl}-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetate hydrochloride

• ChemBase ID: 218772
• Molecular Formular: C22H22ClNO7
• Molecular Mass: 447.86558
• Monoisotopic Mass: 447.10847973
• SMILES: c12oc(=O)c(c(c1ccc(c2CNCc1cc2c(OCO2)cc1)O)C)CC(=O)OC.Cl
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2CNCc1ccc2c(c1)OCO2)O.Cl
• InChI: InChI=1S/C22H21NO7.ClH/c1-12-14-4-5-17(24)16(21(14)30-22(26)15(12)8-20(25)27-2)10-23-9-13-3-6-18-19(7-13)29-11-28-18;/h3-7,23-24H,8-11H2,1-2H3;1H
• InChIKey: YOGAMVBRGABOMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(8-{[(2H-1,3-benzodioxol-5-ylmethyl)amino]methyl}-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetate hydrochloride
• IUPAC Traditional name: methyl 2-(8-{[(2H-1,3-benzodioxol-5-ylmethyl)amino]methyl}-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetate hydrochloride

Database IDs

• PubChem SID: 164274682
• PubChem CID: 52994249

CALCULATED PROPERTIES

• Acid pKa: 6.5874834
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.17274493
• LogD (pH = 7.4): 1.1915874
• Log P: 1.2203945
• Molar Refractivity: 106.8316 cm^3
• Polarizability: 41.739445 Å^3
• Polar Surface Area: 103.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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