7-methoxy-4-(piperazin-1-ylmethyl)-2H-chromen-2-one

• ChemBase ID: 117282
• Molecular Formular: C15H18N2O3
• Molecular Mass: 274.31502
• Monoisotopic Mass: 274.13174245
• SMILES: c1(c2c(oc(=O)c1)cc(cc2)OC)CN1CCNCC1
• Canonical SMILES: COc1ccc2c(c1)oc(=O)cc2CN1CCNCC1
• InChI: InChI=1S/C15H18N2O3/c1-19-12-2-3-13-11(8-15(18)20-14(13)9-12)10-17-6-4-16-5-7-17/h2-3,8-9,16H,4-7,10H2,1H3
• InChIKey: VVCKBJIHJAGMQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-4-(piperazin-1-ylmethyl)-2H-chromen-2-one
• IUPAC Traditional name: 7-methoxy-4-(piperazin-1-ylmethyl)chromen-2-one
• Synonyms: 7-methoxy-4-(piperazin-1-ylmethyl)-2H-chromen-2-one

Database IDs

• MDL Number: MFCD08696633
• PubChem SID: 162102513
• PubChem CID: 19622916

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3063345
• LogD (pH = 7.4): -0.9912391
• Log P: 0.81712997
• Molar Refractivity: 76.5507 cm^3
• Polarizability: 29.745863 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.22

Product Information

• Purity: 95+%