ethyl 4-(5-formylfuran-2-yl)piperazine-1-carboxylate

• ChemBase ID: 116379
• Molecular Formular: C12H16N2O4
• Molecular Mass: 252.26644
• Monoisotopic Mass: 252.111007
• SMILES: c1(N2CCN(C(=O)OCC)CC2)oc(cc1)C=O
• Canonical SMILES: CCOC(=O)N1CCN(CC1)c1ccc(o1)C=O
• InChI: InChI=1S/C12H16N2O4/c1-2-17-12(16)14-7-5-13(6-8-14)11-4-3-10(9-15)18-11/h3-4,9H,2,5-8H2,1H3
• InChIKey: XSMGERWDIPWYMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(5-formylfuran-2-yl)piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-(5-formylfuran-2-yl)piperazine-1-carboxylate
• Synonyms: ethyl 4-(5-formyl-2-furyl)piperazine-1-carboxylate

Database IDs

• MDL Number: MFCD11886394
• PubChem SID: 162102338
• PubChem CID: 39196910

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.99344265
• LogD (pH = 7.4): 0.99344265
• Log P: 0.99344265
• Molar Refractivity: 65.4083 cm^3
• Polarizability: 24.397627 Å^3
• Polar Surface Area: 62.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.536

Product Information

• Purity: 95+%