2-amino-1-(13C)methyl-4,5-dihydro(2,4,5-13C3)-1H-imidazol-4-one

• ChemBase ID: 165029
• Molecular Formular: C4H7N3O
• Molecular Mass: 117.08849935
• Monoisotopic Mass: 117.07233121
• SMILES: N1=[13C](N([13CH2][13C]1=O)[13CH3])N
• Canonical SMILES: O=[13C]1N=[13C](N([13CH2]1)[13CH3])N
• InChI: InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)/i1+1,2+1,3+1,4+1
• InChIKey: DDRJAANPRJIHGJ-JCDJMFQYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(^1^3C)methyl-4,5-dihydro(2,4,5-^1^3C₃)-1H-imidazol-4-one
• IUPAC Traditional name: 2-amino-1-(^1^3C)methyl(2,4,5-^1^3C₃)-5H-imidazol-4-one
• Synonyms: 2-Amino-1,5-dihydro-1-(methyl-d3)-4H-imidazol-4-one; 1-(Methyl-d3)glycocyamidine; 1-(Methyl-d3)hydantoin-2-imide; 2-Amino-1-(methyl-d3)-1,5-dihydroimidazol-4-one; 2-Amino-1-(methyl-d3)imidazolin-4-one; NSC 13123-d3; TEGO Cosmo C 250-d3; Creatinine-d3

Database IDs

• CAS Number: 143827-20-7
• PubChem SID: 162259162
• PubChem CID: 71315002

CALCULATED PROPERTIES

• Acid pKa: 5.9661527
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5927732
• LogD (pH = 7.4): -2.8975937
• Log P: -1.4594195
• Molar Refractivity: 28.32 cm^3
• Polarizability: 10.516907 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol; Water
• Apperance: Off-White Solid
• Melting Point: >245°C (dec)

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - C781502

Labelled Creatinine. The end product of creatine catabolism. Normal constituent of urine. Also found together with creatine in muscle tissues and blood. Occurs in all soils and in grain seeds and other vegetable matter. Has been found in certain fish and

REFERENCES

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