(Z)-N'-hydroxy-3-methylbutimidamide

• ChemBase ID: 116156
• Molecular Formular: C5H12N2O
• Molecular Mass: 116.16158
• Monoisotopic Mass: 116.09496301
• SMILES: C(=N\O)(\N)/CC(C)C
• Canonical SMILES: CC(C/C(=N/O)/N)C
• InChI: InChI=1S/C5H12N2O/c1-4(2)3-5(6)7-8/h4,8H,3H2,1-2H3,(H2,6,7)
• InChIKey: INTHNGLOSGQQNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N'-hydroxy-3-methylbutimidamide
• IUPAC Traditional name: (Z)-N'-hydroxy-3-methylbutimidamide
• Synonyms: (1Z)-N'-hydroxy-3-methylbutanimidamide

Database IDs

• MDL Number: MFCD09804049
• PubChem SID: 162100951
• PubChem CID: 9687708

CALCULATED PROPERTIES

• Acid pKa: 12.439667
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.07477754
• LogD (pH = 7.4): 0.45491257
• Log P: 0.46848172
• Molar Refractivity: 32.1862 cm^3
• Polarizability: 12.503296 Å^3
• Polar Surface Area: 58.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.078

Product Information

• Purity: 95+%