3-hydroxy-6-methyl-2-(morpholin-4-ylmethyl)-4H-pyran-4-one

• ChemBase ID: 224956
• Molecular Formular: C11H15NO4
• Molecular Mass: 225.2411
• Monoisotopic Mass: 225.10010797
• SMILES: c1(c(c(=O)cc(o1)C)O)CN1CCOCC1
• Canonical SMILES: Oc1c(=O)cc(oc1CN1CCOCC1)C
• InChI: InChI=1S/C11H15NO4/c1-8-6-9(13)11(14)10(16-8)7-12-2-4-15-5-3-12/h6,14H,2-5,7H2,1H3
• InChIKey: LMBPEFNVILXTJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-6-methyl-2-(morpholin-4-ylmethyl)-4H-pyran-4-one
• IUPAC Traditional name: 3-hydroxy-6-methyl-2-(morpholin-4-ylmethyl)pyran-4-one

Database IDs

• PubChem SID: 164280866
• PubChem CID: 52905509

CALCULATED PROPERTIES

• Acid pKa: 9.314998
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.11998355
• LogD (pH = 7.4): 0.1855403
• Log P: 0.19183674
• Molar Refractivity: 61.8861 cm^3
• Polarizability: 22.698301 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds