N'-hydroxy-2-(2-methylphenyl)ethanimidamide

• ChemBase ID: 235116
• Molecular Formular: C9H12N2O
• Molecular Mass: 164.20438
• Monoisotopic Mass: 164.09496301
• SMILES: C(=N\O)(/Cc1c(C)cccc1)\N
• Canonical SMILES: O/N=C(/Cc1ccccc1C)\N
• InChI: InChI=1S/C9H12N2O/c1-7-4-2-3-5-8(7)6-9(10)11-12/h2-5,12H,6H2,1H3,(H2,10,11)
• InChIKey: POIXBAUXYDAIDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-hydroxy-2-(2-methylphenyl)ethanimidamide
• IUPAC Traditional name: N'-hydroxy-2-(2-methylphenyl)ethanimidamide
• Synonyms: N'-hydroxy-2-(2-methylphenyl)ethanimidamide

Database IDs

• MDL Number: MFCD05663260
• PubChem SID: 164291026
• PubChem CID: 16776054

CALCULATED PROPERTIES

• Acid pKa: 11.707166
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1455214
• LogD (pH = 7.4): 1.3800715
• Log P: 1.3841194
• Molar Refractivity: 48.1728 cm^3
• Polarizability: 18.326553 Å^3
• Polar Surface Area: 58.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C
• Hydrophobicity(logP): 1.806

Product Information

• Purity: 95%