2-imino-3,3,7,7-tetramethyl-2H,3H,5H,6H,7H-imidazo[1,2-c]imidazolidin-5-one

• ChemBase ID: 235758
• Molecular Formular: C9H14N4O
• Molecular Mass: 194.23366
• Monoisotopic Mass: 194.11676109
• SMILES: N12C(=NC(=N)C2(C)C)C(NC1=O)(C)C
• Canonical SMILES: O=C1NC(C2=NC(=N)C(N12)(C)C)(C)C
• InChI: InChI=1S/C9H14N4O/c1-8(2)6-11-5(10)9(3,4)13(6)7(14)12-8/h10H,1-4H3,(H,12,14)
• InChIKey: MCCLKJZITFUGCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-imino-3,3,7,7-tetramethyl-2H,3H,5H,6H,7H-imidazo[1,2-c]imidazolidin-5-one
• IUPAC Traditional name: 2-imino-3,3,7,7-tetramethyl-6H-imidazo[1,2-c]imidazolidin-5-one
• Synonyms: 2-imino-3,3,7,7-tetramethyl-2H,3H,5H,6H,7H-imidazo[1,2-c]imidazolidin-5-one

Database IDs

• MDL Number: MFCD22196447
• PubChem SID: 164291668
• PubChem CID: 71755576

CALCULATED PROPERTIES

• Acid pKa: 12.876867
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.10411596
• LogD (pH = 7.4): 0.10594818
• Log P: 0.105972886
• Molar Refractivity: 61.8931 cm^3
• Polarizability: 19.686361 Å^3
• Polar Surface Area: 68.55 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 236 - 238°C
• Hydrophobicity(logP): 0.014

Product Information

• Purity: 95%