2-carbamimidamido(1,2-13C2)acetic acid

• ChemBase ID: 169792
• Molecular Formular: C3H7N3O2
• Molecular Mass: 119.09188968
• Monoisotopic Mass: 119.06053616
• SMILES: N(C(=N)N)[13CH2][13C](=O)O
• Canonical SMILES: NC(=N)N[13CH2][13C](=O)O
• InChI: InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)/i1+1,2+1
• InChIKey: BPMFZUMJYQTVII-ZDOIIHCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-carbamimidamido(1,2-^1^3C₂)acetic acid
• IUPAC Traditional name: carbamimidamido(^1^3C₂)acetic acid
• Synonyms: N-(Aminoiminomethyl)-glycine-13C2; Guanidinoacetic-13C2 Acid

Database IDs

• CAS Number: 634616-40-3
• PubChem SID: 162263924
• PubChem CID: 45039367

CALCULATED PROPERTIES

• Acid pKa: 3.3686967
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -3.1288266
• LogD (pH = 7.4): -3.1262124
• Log P: -3.1262057
• Molar Refractivity: 36.718 cm^3
• Polarizability: 9.945617 Å^3
• Polar Surface Area: 99.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Aqueous HCl; Water
• Apperance: White Solid
• Melting Point: >250°C (dec.)

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - G821252

An important marker for renal failure, in kidney transplantation, and for the renal metabolic activity.

REFERENCES

• Banker, R., et al.: J. Phycol., 33, 613 (1977)
• Hawkins, P.R., et al.: Toxicon, 35, 341 (1977)