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

• ChemBase ID: 225964
• Molecular Formular: C12H17NO3
• Molecular Mass: 223.26828
• Monoisotopic Mass: 223.12084341
• SMILES: c1c(=O)c(coc1CN1CCCCCC1)O
• Canonical SMILES: Oc1coc(cc1=O)CN1CCCCCC1
• InChI: InChI=1S/C12H17NO3/c14-11-7-10(16-9-12(11)15)8-13-5-3-1-2-4-6-13/h7,9,15H,1-6,8H2
• InChIKey: LDPHQZFDFWJNGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281874
• PubChem CID: 71691561

CALCULATED PROPERTIES

• Acid pKa: 9.844348
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5879204
• LogD (pH = 7.4): 1.0859953
• Log P: 1.5031993
• Molar Refractivity: 63.7355 cm^3
• Polarizability: 23.811085 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