N'-hydroxy-2-(1H-imidazol-1-yl)propanimidamide

• ChemBase ID: 274891
• Molecular Formular: C6H10N4O
• Molecular Mass: 154.1698
• Monoisotopic Mass: 154.08546096
• SMILES: n1(C(/C(=N/O)/N)C)cncc1
• Canonical SMILES: O/N=C(/C(n1cncc1)C)\N
• InChI: InChI=1S/C6H10N4O/c1-5(6(7)9-11)10-3-2-8-4-10/h2-5,11H,1H3,(H2,7,9)
• InChIKey: DKPHUPIEWFKDPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-hydroxy-2-(1H-imidazol-1-yl)propanimidamide
• IUPAC Traditional name: N'-hydroxy-2-(imidazol-1-yl)propanimidamide
• Synonyms: N'-hydroxy-2-(1H-imidazol-1-yl)propanimidamide

Database IDs

• MDL Number: MFCD16078705
• PubChem SID: 164330801
• PubChem CID: 54593417

CALCULATED PROPERTIES

• Acid pKa: 10.020624
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1466407
• LogD (pH = 7.4): -0.67472446
• Log P: -0.61509675
• Molar Refractivity: 40.254 cm^3
• Polarizability: 15.262264 Å^3
• Polar Surface Area: 76.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153°C
• Hydrophobicity(logP): -0.577

Product Information

• Purity: 95%