3-(piperazin-1-ylmethyl)-2H-chromen-2-one

• ChemBase ID: 117659
• Molecular Formular: C14H16N2O2
• Molecular Mass: 244.28904
• Monoisotopic Mass: 244.12117776
• SMILES: c1(c(=O)oc2c(c1)cccc2)CN1CCNCC1
• Canonical SMILES: O=c1oc2ccccc2cc1CN1CCNCC1
• InChI: InChI=1S/C14H16N2O2/c17-14-12(10-16-7-5-15-6-8-16)9-11-3-1-2-4-13(11)18-14/h1-4,9,15H,5-8,10H2
• InChIKey: VZGWKDBFRBVUPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperazin-1-ylmethyl)-2H-chromen-2-one
• IUPAC Traditional name: 3-(piperazin-1-ylmethyl)chromen-2-one
• Synonyms: 3-(piperazin-1-ylmethyl)-2H-chromen-2-one dihydrochloride

Database IDs

• PubChem SID: 162107184
• PubChem CID: 45496655

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0568924
• LogD (pH = 7.4): -0.7402161
• Log P: 1.0709571
• Molar Refractivity: 70.1626 cm^3
• Polarizability: 27.229698 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.227

Product Information

• Purity: 95+%
• Salt Data: 2 HCl