tert-butyl 4-carbamimidoylpiperazine-1-carboxylate

• ChemBase ID: 179902
• Molecular Formular: C10H20N4O2
• Molecular Mass: 228.2914
• Monoisotopic Mass: 228.1586259
• SMILES: CC(C)(C)OC(=O)N1CCN(CC1)C(=N)N
• Canonical SMILES: O=C(N1CCN(CC1)C(=N)N)OC(C)(C)C
• InChI: InChI=1S/C10H20N4O2/c1-10(2,3)16-9(15)14-6-4-13(5-7-14)8(11)12/h4-7H2,1-3H3,(H3,11,12)
• InChIKey: MJNAHJKRZWPBSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-carbamimidoylpiperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-carbamimidoylpiperazine-1-carboxylate
• Synonyms: tert-butyl 4-carbamimidoylpiperazine-1-carboxylate

Database IDs

• CAS Number: 153836-14-7
• PubChem SID: 164235812
• PubChem CID: 15197650

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3654094
• LogD (pH = 7.4): -2.362427
• Log P: 0.05001115
• Molar Refractivity: 71.6786 cm^3
• Polarizability: 23.370033 Å^3
• Polar Surface Area: 82.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%