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

• ChemBase ID: 297669
• Molecular Formular: C4H10N2O
• Molecular Mass: 102.135
• Monoisotopic Mass: 102.07931295
• SMILES: CC(C)/C(=N\O)/N
• 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: (E)-N'-hydroxy-2-methylpropimidamide
• IUPAC Traditional name: (E)-N'-hydroxy-2-methylpropimidamide
• Synonyms: N-Hydroxyisobutyramidine; Isobutyramidoxime; N-羟基-异丁酰胺

Database IDs

• CAS Number: 35613-84-4
• MDL Number: MFCD03426251
• PubChem SID: 180683200
• PubChem CID: 5712089

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

• Melting Point: 57-65°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 96%