methyl 3-(8-{[(furan-2-ylmethyl)amino]methyl}-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanoate hydrochloride

• ChemBase ID: 217610
• Molecular Formular: C20H22ClNO6
• Molecular Mass: 407.84478
• Monoisotopic Mass: 407.11356511
• SMILES: c12oc(=O)c(c(c1ccc(c2CNCc1occc1)O)C)CCC(=O)OC.Cl
• Canonical SMILES: COC(=O)CCc1c(=O)oc2c(c1C)ccc(c2CNCc1ccco1)O.Cl
• InChI: InChI=1S/C20H21NO6.ClH/c1-12-14-5-7-17(22)16(11-21-10-13-4-3-9-26-13)19(14)27-20(24)15(12)6-8-18(23)25-2;/h3-5,7,9,21-22H,6,8,10-11H2,1-2H3;1H
• InChIKey: IYVXXRSZRPOCJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273520
• PubChem CID: 52994243

CALCULATED PROPERTIES

• Acid pKa: 6.580624
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.2064854
• LogD (pH = 7.4): 1.1978317
• Log P: 1.1445619
• Molar Refractivity: 98.0566 cm^3
• Polarizability: 37.97439 Å^3
• Polar Surface Area: 98.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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