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

• ChemBase ID: 218721
• Molecular Formular: C24H26ClNO7
• Molecular Mass: 475.91874
• Monoisotopic Mass: 475.13977986
• SMILES: c12oc(=O)c(c(c1ccc(c2CNCc1cc2c(OCO2)cc1)O)C)CCC(=O)OCC.Cl
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2CNCc1ccc2c(c1)OCO2)O.Cl
• InChI: InChI=1S/C24H25NO7.ClH/c1-3-29-22(27)9-6-17-14(2)16-5-7-19(26)18(23(16)32-24(17)28)12-25-11-15-4-8-20-21(10-15)31-13-30-20;/h4-5,7-8,10,25-26H,3,6,9,11-13H2,1-2H3;1H
• InChIKey: VHEXKIBIRUMBJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274631
• PubChem CID: 52994248

CALCULATED PROPERTIES

• Acid pKa: 6.597564
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.9655304
• LogD (pH = 7.4): 1.9915596
• Log P: 2.0213761
• Molar Refractivity: 116.1812 cm^3
• Polarizability: 45.408703 Å^3
• Polar Surface Area: 103.32 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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