7-hydroxy-8-{[(2-hydroxyethyl)amino]methyl}-3-(4-methoxyphenyl)-2H-chromen-2-one hydrochloride

• ChemBase ID: 222889
• Molecular Formular: C19H20ClNO5
• Molecular Mass: 377.8188
• Monoisotopic Mass: 377.10300043
• SMILES: c1(=O)oc2c(c(ccc2cc1c1ccc(cc1)OC)O)CNCCO.Cl
• Canonical SMILES: OCCNCc1c(O)ccc2c1oc(=O)c(c2)c1ccc(cc1)OC.Cl
• InChI: InChI=1S/C19H19NO5.ClH/c1-24-14-5-2-12(3-6-14)15-10-13-4-7-17(22)16(11-20-8-9-21)18(13)25-19(15)23;/h2-7,10,20-22H,8-9,11H2,1H3;1H
• InChIKey: JTNYXPQIFSHBQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-8-{[(2-hydroxyethyl)amino]methyl}-3-(4-methoxyphenyl)-2H-chromen-2-one hydrochloride
• IUPAC Traditional name: 7-hydroxy-8-{[(2-hydroxyethyl)amino]methyl}-3-(4-methoxyphenyl)chromen-2-one hydrochloride

Database IDs

• PubChem SID: 164278799
• PubChem CID: 45490548

CALCULATED PROPERTIES

• Acid pKa: 6.598878
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.34140486
• LogD (pH = 7.4): 0.68674237
• Log P: 0.72414136
• Molar Refractivity: 93.9851 cm^3
• Polarizability: 36.148994 Å^3
• Polar Surface Area: 88.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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