2-{[benzyl(methyl)amino]methyl}-3-hydroxy-6-(hydroxymethyl)-4H-pyran-4-one

• ChemBase ID: 225100
• Molecular Formular: C15H17NO4
• Molecular Mass: 275.29978
• Monoisotopic Mass: 275.11575803
• SMILES: c1(c(c(=O)cc(o1)CO)O)CN(Cc1ccccc1)C
• Canonical SMILES: OCc1cc(=O)c(c(o1)CN(Cc1ccccc1)C)O
• InChI: InChI=1S/C15H17NO4/c1-16(8-11-5-3-2-4-6-11)9-14-15(19)13(18)7-12(10-17)20-14/h2-7,17,19H,8-10H2,1H3
• InChIKey: VOCLGIYKATVHSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[benzyl(methyl)amino]methyl}-3-hydroxy-6-(hydroxymethyl)-4H-pyran-4-one
• IUPAC Traditional name: 2-{[benzyl(methyl)amino]methyl}-3-hydroxy-6-(hydroxymethyl)pyran-4-one

Database IDs

• PubChem SID: 164281010
• PubChem CID: 1478122

CALCULATED PROPERTIES

• Acid pKa: 9.310584
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.10217302
• LogD (pH = 7.4): 1.0343982
• Log P: 1.0879004
• Molar Refractivity: 78.9679 cm^3
• Polarizability: 29.224506 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds