(Z)-N'-hydroxy-2-methylpropimidamide

• ChemBase ID: 54184
• Molecular Formular: C4H10N2O
• Molecular Mass: 102.135
• Monoisotopic Mass: 102.07931295
• SMILES: C(/C(=N/O)/N)(C)C
• Canonical SMILES: CC(/C(=N/O)/N)C
• InChI: InChI=1S/C4H10N2O/c1-3(2)4(5)6-7/h3,7H,1-2H3,(H2,5,6)
• InChIKey: JHRDEHLFNLLCQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N'-hydroxy-2-methylpropimidamide
• IUPAC Traditional name: (Z)-N'-hydroxy-2-methylpropimidamide
• Synonyms: N'-Hydroxy-2-methylpropanimidamide; (1Z)-N'-hydroxy-2-methylpropanimidamide; (Z)-N'-hydroxyisobutyrimidamide

Database IDs

• CAS Number: 849833-56-3; 35613-84-4
• MDL Number: MFCD00464225
• PubChem SID: 162058947
• PubChem CID: 9582835

CALCULATED PROPERTIES

• Acid pKa: 12.306248
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.35075584
• LogD (pH = 7.4): 0.2621028
• Log P: 0.27988026
• Molar Refractivity: 27.6111 cm^3
• Polarizability: 10.669806 Å^3
• Polar Surface Area: 58.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.648

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%; 97%+