2-[2-amino-4,5-dihydro(2-14C)-1H-imidazol-1-yl]acetic acid

• ChemBase ID: 165136
• Molecular Formular: C5H9N3O2
• Molecular Mass: 145.13640199
• Monoisotopic Mass: 145.07271853
• SMILES: N1([14C](=NCC1)N)CC(=O)O
• Canonical SMILES: N[14C]1=NCCN1CC(=O)O
• InChI: InChI=1S/C5H9N3O2/c6-5-7-1-2-8(5)3-4(9)10/h1-3H2,(H2,6,7)(H,9,10)/i5+2
• InChIKey: AMHZIUVRYRVYBA-RHRFEJLCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-amino-4,5-dihydro(2-^1^4C)-1H-imidazol-1-yl]acetic acid
• IUPAC Traditional name: [2-amino-4,5-dihydro(2-^1^4C)imidazol-1-yl]acetic acid
• Synonyms: 2-Amino-4,5-dihydro-1H-Imidazole-2-14C-1-acetic Acid; 1-Carboxymethyl-2-iminoimidazolidine-2-14C; Cyclocreatine-2-14Capp. 52 mCi/mmol

Database IDs

• CAS Number: 210110-93-3
• PubChem SID: 162259269
• PubChem CID: 45038744

CALCULATED PROPERTIES

• Acid pKa: 3.3714368
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.8147156
• LogD (pH = 7.4): -2.8121233
• Log P: -2.8121474
• Molar Refractivity: 34.5255 cm^3
• Polarizability: 12.861022 Å^3
• Polar Surface Area: 78.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Radioisotope Lab

DETAILS

Toronto Research Chemicals - C982220

Can regulate creatine biosynthesis by suppressing the level of arginine:glycine amidinotransferase in chick liver.

REFERENCES

• McGilvery, R.W. et al.: J. Biol. Chem., 249, 1417 (1974)