methyl 4-{[(7-hydroxy-3,4-dimethyl-2-oxo-2H-chromen-8-yl)methyl]amino}benzoate hydrochloride

• ChemBase ID: 217685
• Molecular Formular: C20H20ClNO5
• Molecular Mass: 389.8295
• Monoisotopic Mass: 389.10300043
• SMILES: c12oc(=O)c(c(c2ccc(c1CNc1ccc(C(=O)OC)cc1)O)C)C.Cl
• Canonical SMILES: COC(=O)c1ccc(cc1)NCc1c(O)ccc2c1oc(=O)c(c2C)C.Cl
• InChI: InChI=1S/C20H19NO5.ClH/c1-11-12(2)19(23)26-18-15(11)8-9-17(22)16(18)10-21-14-6-4-13(5-7-14)20(24)25-3;/h4-9,21-22H,10H2,1-3H3;1H
• InChIKey: GNBPWDAARUPRFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273595
• PubChem CID: 44668022

CALCULATED PROPERTIES

• Acid pKa: 7.4875484
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.3708384
• LogD (pH = 7.4): 3.1183457
• Log P: 3.3754675
• Molar Refractivity: 99.0003 cm^3
• Polarizability: 36.986687 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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