ethyl 4-(2-aminoethyl)piperazine-1-carboxylate

• ChemBase ID: 117718
• Molecular Formular: C9H19N3O2
• Molecular Mass: 201.26606
• Monoisotopic Mass: 201.14772686
• SMILES: N1(C(=O)OCC)CCN(CC1)CCN
• Canonical SMILES: NCCN1CCN(CC1)C(=O)OCC
• InChI: InChI=1S/C9H19N3O2/c1-2-14-9(13)12-7-5-11(4-3-10)6-8-12/h2-8,10H2,1H3
• InChIKey: NXQAWOGFJQNATN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(2-aminoethyl)piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-(2-aminoethyl)piperazine-1-carboxylate
• Synonyms: ethyl 4-(2-aminoethyl)piperazine-1-carboxylate

Database IDs

• MDL Number: MFCD11620521
• PubChem SID: 162090000
• PubChem CID: 43252375

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.602015
• LogD (pH = 7.4): -2.497826
• Log P: -0.55670136
• Molar Refractivity: 54.6314 cm^3
• Polarizability: 21.546654 Å^3
• Polar Surface Area: 58.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.024

Product Information

• Purity: 95+%