4-carbamimidoylpiperazine-1-carboxamide

• ChemBase ID: 799602
• Molecular Formular: C6H13N5O
• Molecular Mass: 171.20032
• Monoisotopic Mass: 171.11201006
• SMILES: C1CN(CCN1C(=O)N)C(=N)N
• Canonical SMILES: NC(=N)N1CCN(CC1)C(=O)N
• InChI: InChI=1S/C6H13N5O/c7-5(8)10-1-3-11(4-2-10)6(9)12/h1-4H2,(H3,7,8)(H2,9,12)
• InChIKey: UWYYNZUPQCHBJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-carbamimidoylpiperazine-1-carboxamide
• IUPAC Traditional name: 4-carbamimidoylpiperazine-1-carboxamide
• Synonyms: 4-carbamimidoylpiperazine-1-carboxamide

Database IDs

• CAS Number: 693790-05-5

CALCULATED PROPERTIES

• Acid pKa: 15.922098
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -4.372226
• LogD (pH = 7.4): -4.3708434
• Log P: -1.9567852
• Molar Refractivity: 54.9261 cm^3
• Polarizability: 16.485165 Å^3
• Polar Surface Area: 99.44 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%