5-hydroxy-2-(pyrrolidin-1-ylmethyl)-4H-pyran-4-one

• ChemBase ID: 223214
• Molecular Formular: C10H13NO3
• Molecular Mass: 195.21512
• Monoisotopic Mass: 195.08954328
• SMILES: c1c(=O)c(coc1CN1CCCC1)O
• Canonical SMILES: Oc1coc(cc1=O)CN1CCCC1
• InChI: InChI=1S/C10H13NO3/c12-9-5-8(14-7-10(9)13)6-11-3-1-2-4-11/h5,7,13H,1-4,6H2
• InChIKey: JYTFPUVNNKLBPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-2-(pyrrolidin-1-ylmethyl)-4H-pyran-4-one
• IUPAC Traditional name: 5-hydroxy-2-(pyrrolidin-1-ylmethyl)pyran-4-one

Database IDs

• PubChem SID: 164279124
• PubChem CID: 49652062

CALCULATED PROPERTIES

• Acid pKa: 9.728711
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.148561
• LogD (pH = 7.4): 0.3737755
• Log P: 0.61406195
• Molar Refractivity: 54.5335 cm^3
• Polarizability: 20.13968 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds