2-amino-1-methylimidazolidin-4-one

• ChemBase ID: 798315
• Molecular Formular: C4H9N3O
• Molecular Mass: 115.13376
• Monoisotopic Mass: 115.07456192
• SMILES: N1(C(NC(=O)C1)N)C
• Canonical SMILES: CN1CC(=O)NC1N
• InChI: InChI=1S/C4H9N3O/c1-7-2-3(8)6-4(7)5/h4H,2,5H2,1H3,(H,6,8)
• InChIKey: YBFRKNKPBFWGQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-methylimidazolidin-4-one
• IUPAC Traditional name: 2-amino-1-methylimidazolidin-4-one
• Synonyms: 2-amino-1-methylimidazolidin-4-one

Database IDs

• CAS Number: 60-27-5

CALCULATED PROPERTIES

• Acid pKa: 11.030509
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0856147
• LogD (pH = 7.4): -1.2089545
• Log P: -1.1707793
• Molar Refractivity: 29.0113 cm^3
• Polarizability: 11.657249 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%