2-amino-5,5-bis(hydroxymethyl)-1-methyl-4,5-dihydro-1H-imidazol-4-one

• ChemBase ID: 13963
• Molecular Formular: C6H11N3O3
• Molecular Mass: 173.16984
• Monoisotopic Mass: 173.08004123
• SMILES: C1(N(C(=NC1=O)N)C)(CO)CO
• Canonical SMILES: OCC1(CO)C(=O)N=C(N1C)N
• InChI: InChI=1S/C6H11N3O3/c1-9-5(7)8-4(12)6(9,2-10)3-11/h10-11H,2-3H2,1H3,(H2,7,8,12)
• InChIKey: WBOQNIALPPCYTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5,5-bis(hydroxymethyl)-1-methyl-4,5-dihydro-1H-imidazol-4-one
• IUPAC Traditional name: 2-amino-5,5-bis(hydroxymethyl)-1-methylimidazol-4-one
• Synonyms: 2-Amino-5,5-bis-hydroxymethyl-1-methyl-1,5-dihydro-imidazol-4-one

Database IDs

• MDL Number: MFCD00724521
• PubChem SID: 160977270
• PubChem CID: 761217

CALCULATED PROPERTIES

• Acid pKa: 14.15673
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.5520413
• LogD (pH = 7.4): -2.5517137
• Log P: -2.5517094
• Molar Refractivity: 40.6146 cm^3
• Polarizability: 15.537444 Å^3
• Polar Surface Area: 99.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false