(Z)-N'-hydroxybutimidamide

• ChemBase ID: 101784
• Molecular Formular: C4H10N2O
• Molecular Mass: 102.135
• Monoisotopic Mass: 102.07931295
• SMILES: C(=N\O)(\N)/CCC
• Canonical SMILES: CCC/C(=N/O)/N
• InChI: InChI=1S/C4H10N2O/c1-2-3-4(5)6-7/h7H,2-3H2,1H3,(H2,5,6)
• InChIKey: OPENCMFJZQABIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N'-hydroxybutimidamide
• IUPAC Traditional name: (Z)-N'-hydroxybutimidamide
• Synonyms: N-Hydroxy-butyramidine; N'-hydroxybutanimidamide; (1Z)-N'-hydroxybutanimidamide

Database IDs

• CAS Number: 27620-10-6
• MDL Number: MFCD06200896; MFCD05663152
• PubChem SID: 162086831
• PubChem CID: 9582833

CALCULATED PROPERTIES

• Acid pKa: 12.448715
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.407142
• LogD (pH = 7.4): 0.16581826
• Log P: 0.18146263
• Molar Refractivity: 27.6376 cm^3
• Polarizability: 10.669806 Å^3
• Polar Surface Area: 58.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.72
• Hydrophobicity(logP): 0.647

Product Information

• Purity: 95%; 95+%; 97%