(Z)-N'-hydroxy-2-methoxybenzene-1-carboximidamide

• ChemBase ID: 117708
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: c1(/C(=N/O)/N)c(OC)cccc1
• Canonical SMILES: O/N=C(/c1ccccc1OC)\N
• InChI: InChI=1S/C8H10N2O2/c1-12-7-5-3-2-4-6(7)8(9)10-11/h2-5,11H,1H3,(H2,9,10)
• InChIKey: NFAJEYBUPFIZNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N'-hydroxy-2-methoxybenzene-1-carboximidamide
• IUPAC Traditional name: (Z)-N'-hydroxy-2-methoxybenzene-1-carboximidamide
• Synonyms: N'-hydroxy-2-methoxybenzenecarboximidamide

Database IDs

• CAS Number: 771-28-8
• MDL Number: MFCD06366748
• PubChem SID: 162102759
• PubChem CID: 9681083

CALCULATED PROPERTIES

• Acid pKa: 8.948738
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7227716
• LogD (pH = 7.4): 0.72053325
• Log P: 0.7328613
• Molar Refractivity: 45.5434 cm^3
• Polarizability: 17.238894 Å^3
• Polar Surface Area: 67.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107°C
• Partition Coefficient: 1.419
• Hydrophobicity(logP): 0.94

Product Information

• Purity: 95%; 95+%