(Z)-N'-hydroxy-2,2-dimethylpropimidamide

• ChemBase ID: 44402
• Molecular Formular: C5H12N2O
• Molecular Mass: 116.16158
• Monoisotopic Mass: 116.09496301
• SMILES: C(=N\O)(/C(C)(C)C)\N
• Canonical SMILES: O/N=C(/C(C)(C)C)\N
• InChI: InChI=1S/C5H12N2O/c1-5(2,3)4(6)7-8/h8H,1-3H3,(H2,6,7)
• InChIKey: CVOGFMYWFRFWEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N'-hydroxy-2,2-dimethylpropimidamide
• IUPAC Traditional name: (Z)-N'-hydroxy-2,2-dimethylpropimidamide
• Synonyms: N'-Hydroxy-2,2-dimethylpropanimidamide

Database IDs

• CAS Number: 42956-75-2
• MDL Number: MFCD03426250
• PubChem SID: 162049165
• PubChem CID: 9582836

CALCULATED PROPERTIES

• Acid pKa: 12.1578245
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.20548461
• LogD (pH = 7.4): 0.81811386
• Log P: 0.8358945
• Molar Refractivity: 32.1121 cm^3
• Polarizability: 12.503296 Å^3
• Polar Surface Area: 58.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115 °C; 113-115°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%