3-benzyl-7-hydroxy-8-({[(2R)-2-hydroxypropyl]amino}methyl)-4-methyl-2H-chromen-2-one hydrochloride

• ChemBase ID: 218896
• Molecular Formular: C21H24ClNO4
• Molecular Mass: 389.87256
• Monoisotopic Mass: 389.13938593
• SMILES: c12oc(=O)c(c(c1ccc(c2CNC[C@H](O)C)O)C)Cc1ccccc1.Cl
• Canonical SMILES: C[C@H](CNCc1c(O)ccc2c1oc(=O)c(c2C)Cc1ccccc1)O.Cl
• InChI: InChI=1S/C21H23NO4.ClH/c1-13(23)11-22-12-18-19(24)9-8-16-14(2)17(21(25)26-20(16)18)10-15-6-4-3-5-7-15;/h3-9,13,22-24H,10-12H2,1-2H3;1H/t13-;/m1./s1
• InChIKey: VZYVBDWBWDOZKV-BTQNPOSSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274806
• PubChem CID: 52994251

CALCULATED PROPERTIES

• Acid pKa: 6.5946684
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.83718073
• LogD (pH = 7.4): 1.8628029
• Log P: 1.9026884
• Molar Refractivity: 100.8237 cm^3
• Polarizability: 39.08433 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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