ethyl 4-[(7,8-dihydroxy-2-oxo-2H-chromen-4-yl)methyl]piperazine-1-carboxylate

• ChemBase ID: 204234
• Molecular Formular: C17H20N2O6
• Molecular Mass: 348.3505
• Monoisotopic Mass: 348.13213637
• SMILES: c12c(c(cc(=O)o2)CN2CCN(C(=O)OCC)CC2)ccc(c1O)O
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1cc(=O)oc2c1ccc(c2O)O
• InChI: InChI=1S/C17H20N2O6/c1-2-24-17(23)19-7-5-18(6-8-19)10-11-9-14(21)25-16-12(11)3-4-13(20)15(16)22/h3-4,9,20,22H,2,5-8,10H2,1H3
• InChIKey: WMVRWIQWDMOQTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(7,8-dihydroxy-2-oxo-2H-chromen-4-yl)methyl]piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-[(7,8-dihydroxy-2-oxochromen-4-yl)methyl]piperazine-1-carboxylate

Database IDs

• PubChem SID: 164260144
• PubChem CID: 5574759

CALCULATED PROPERTIES

• Acid pKa: 7.956941
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2686068
• LogD (pH = 7.4): 1.4911095
• Log P: 1.603712
• Molar Refractivity: 89.9874 cm^3
• Polarizability: 34.42743 Å^3
• Polar Surface Area: 99.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds