2-methanimidamidoacetic acid

• ChemBase ID: 108311
• Molecular Formular: C3H6N2O2
• Molecular Mass: 102.09194
• Monoisotopic Mass: 102.04292744
• SMILES: OC(=O)CNC=N
• Canonical SMILES: OC(=O)CNC=N
• InChI: InChI=1S/C3H6N2O2/c4-2-5-1-3(6)7/h2H,1H2,(H2,4,5)(H,6,7)
• InChIKey: LLKCTZRWBHOKFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanimidamidoacetic acid
• IUPAC Traditional name: formiminoglycine
• Synonyms: FORMIMINOGLYCINE

Database IDs

• CAS Number: 2140-03-6
• PubChem SID: 162094431
• PubChem CID: 908

CALCULATED PROPERTIES

• Acid pKa: 2.7712798
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.8991647
• LogD (pH = 7.4): -2.8985682
• Log P: -2.8985398
• Molar Refractivity: 33.4287 cm^3
• Polarizability: 8.771698 Å^3
• Polar Surface Area: 73.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05206882

MP Biomedicals Rare Chemical collection