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

• ChemBase ID: 117415
• Molecular Formular: C10H14N2O3
• Molecular Mass: 210.22976
• Monoisotopic Mass: 210.10044232
• SMILES: c1c(=O)c(coc1CN1CCNCC1)O
• Canonical SMILES: Oc1coc(cc1=O)CN1CCNCC1
• InChI: InChI=1S/C10H14N2O3/c13-9-5-8(15-7-10(9)14)6-12-3-1-11-2-4-12/h5,7,11,14H,1-4,6H2
• InChIKey: NTBQLIKGGFURQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107181
• PubChem CID: 33679502

CALCULATED PROPERTIES

• Acid pKa: 9.825586
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.4168448
• LogD (pH = 7.4): -2.038414
• Log P: -0.76244724
• Molar Refractivity: 57.7479 cm^3
• Polarizability: 21.669123 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.097

Product Information

• Purity: 95+%
• Salt Data: 2 HCl