2-imino-1-(2H3)methylimidazolidin-4-one

• ChemBase ID: 165028
• Molecular Formular: C4H7N3O
• Molecular Mass: 113.11788
• Monoisotopic Mass: 113.05891186
• SMILES: N1C(=O)CN(C1=N)C
• Canonical SMILES: O=C1NC(=N)N(C1)C
• InChI: InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)
• InChIKey: DDRJAANPRJIHGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-imino-1-(^2H₃)methylimidazolidin-4-one
• IUPAC Traditional name: 2-imino-1-(^2H₃)methylimidazolidin-4-one
• Synonyms: 2-Amino-1,5-dihydro-1-methyl-4H-imidazol-4-one; 1-Methylglycocyamidine; 1-Methylhydantoin-2-imide; 2-Amino-1-methyl-1,5-dihydroimidazol-4-one; 2-Amino-1-methylimidazolin-4-one; NSC 13123; TEGO Cosmo C 250; Creatinine

Database IDs

• CAS Number: 60-27-5
• PubChem SID: 162259161
• PubChem CID: 12205443

CALCULATED PROPERTIES

• Acid pKa: 13.19123
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.065737
• LogD (pH = 7.4): -1.0644994
• Log P: -1.0644829
• Molar Refractivity: 38.8128 cm^3
• Polarizability: 10.516907 Å^3
• Polar Surface Area: 56.19 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C781500

Creatinine is the end product of creatine catabolism. Creatinine is a normal constituent of urine. Also found together with creatine in muscle tissues and blood. Creatinine is found in all soils and in grain seeds and other vegetable matter as well as in

REFERENCES

• Folin, et al.: J. Biol. Chem., 17, 463 (1914)