ethyl 4-carbamimidoylpiperazine-1-carboxylate

• ChemBase ID: 289849
• Molecular Formular: C8H16N4O2
• Molecular Mass: 200.23824
• Monoisotopic Mass: 200.12732577
• SMILES: O=C(N1CCN(C(=N)N)CC1)OCC
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=N)N
• InChI: InChI=1S/C8H16N4O2/c1-2-14-8(13)12-5-3-11(4-6-12)7(9)10/h2-6H2,1H3,(H3,9,10)
• InChIKey: KHDJJENVIFJHSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-carbamimidoylpiperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-carbamimidoylpiperazine-1-carboxylate
• Synonyms: Ethyl 4-carbamimidoylpiperazine-1-carboxylate

Database IDs

• CAS Number: 63981-39-5
• PubChem SID: 180675380
• PubChem CID: 116091

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.0625715
• LogD (pH = 7.4): -3.0603862
• Log P: -0.64714056
• Molar Refractivity: 62.6216 cm^3
• Polarizability: 19.715452 Å^3
• Polar Surface Area: 82.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%