2-(1-methylcarbamimidamido)acetic acid; 2-oxopropanoic acid

• ChemBase ID: 287140
• Molecular Formular: C7H13N3O5
• Molecular Mass: 219.19522
• Monoisotopic Mass: 219.08552053
• SMILES: CN(CC(=O)O)C(=N)N.O=C(C)C(=O)O
• Canonical SMILES: OC(=O)C(=O)C.OC(=O)CN(C(=N)N)C
• InChI: InChI=1S/C4H9N3O2.C3H4O3/c1-7(4(5)6)2-3(8)9;1-2(4)3(5)6/h2H2,1H3,(H3,5,6)(H,8,9);1H3,(H,5,6)
• InChIKey: DLNGCCQFGNSBOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methylcarbamimidamido)acetic acid; 2-oxopropanoic acid
• IUPAC Traditional name: creatine; pyruvic acid
• Synonyms: Creatine pyruvate

Database IDs

• CAS Number: 55965-97-4
• MDL Number: MFCD02098067
• PubChem SID: 180672671
• PubChem CID: 9794442

CALCULATED PROPERTIES

• Acid pKa: 3.501028
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.8677905
• LogD (pH = 7.4): -2.8642461
• Log P: -2.864224
• Molar Refractivity: 42.0127 cm^3
• Polarizability: 11.747328 Å^3
• Polar Surface Area: 90.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%