2-hydroxyguanidine; acetic acid

• ChemBase ID: 72175
• Molecular Formular: C3H9N3O3
• Molecular Mass: 135.12186
• Monoisotopic Mass: 135.06439116
• SMILES: C(=NO)(N)N.O=C(O)C
• Canonical SMILES: CC(=O)O.ON=C(N)N
• InChI: InChI=1S/C2H4O2.CH5N3O/c1-2(3)4;2-1(3)4-5/h1H3,(H,3,4);5H,(H4,2,3,4)
• InChIKey: IYDIGKJHQKUYRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxyguanidine; acetic acid
• IUPAC Traditional name: 2-hydroxyguanidine; acetic acid
• Synonyms: N''-Hydroxyguanidine acetate

Database IDs

• CAS Number: 6345-29-5
• MDL Number: MFCD00042033
• PubChem SID: 162037311
• PubChem CID: 71299249

CALCULATED PROPERTIES

• Acid pKa: 13.552521
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.195983
• LogD (pH = 7.4): -1.6722205
• Log P: -1.2400208
• Molar Refractivity: 17.2085 cm^3
• Polarizability: 6.38401 Å^3
• Polar Surface Area: 84.63 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT