2-hydroxy-1,1-dimethylguanidine hydrochloride

• ChemBase ID: 239052
• Molecular Formular: C3H10ClN3O
• Molecular Mass: 139.584
• Monoisotopic Mass: 139.05123964
• SMILES: C(=N\O)(/N(C)C)\N.Cl
• Canonical SMILES: O/N=C(/N(C)C)\N.Cl
• InChI: InChI=1S/C3H9N3O.ClH/c1-6(2)3(4)5-7;/h7H,1-2H3,(H2,4,5);1H
• InChIKey: CNNUGZDUVSWFTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-1,1-dimethylguanidine hydrochloride
• IUPAC Traditional name: 2-hydroxy-1,1-dimethylguanidine hydrochloride
• Synonyms: 2-hydroxy-1,1-dimethylguanidine hydrochloride

Database IDs

• MDL Number: MFCD22378667
• PubChem SID: 164294962
• PubChem CID: 19886320

CALCULATED PROPERTIES

• Acid pKa: 13.639973
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.8838391
• LogD (pH = 7.4): -1.4417082
• Log P: -0.7004353
• Molar Refractivity: 27.2778 cm^3
• Polarizability: 10.003111 Å^3
• Polar Surface Area: 61.85 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Hydrophobicity(logP): -1.878

Product Information

• Purity: 95%