N'-hydroxy-4-phenylbenzene-1-carboximidamide

• ChemBase ID: 271553
• Molecular Formular: C13H12N2O
• Molecular Mass: 212.24718
• Monoisotopic Mass: 212.09496301
• SMILES: C(=N\O)(/c1ccc(cc1)c1ccccc1)\N
• Canonical SMILES: O/N=C(/c1ccc(cc1)c1ccccc1)\N
• InChI: InChI=1S/C13H12N2O/c14-13(15-16)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,16H,(H2,14,15)
• InChIKey: WVKAHHBQPICMQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-hydroxy-4-phenylbenzene-1-carboximidamide
• IUPAC Traditional name: N'-hydroxy-4-phenylbenzenecarboximidamide
• Synonyms: N'-hydroxy-4-phenylbenzene-1-carboximidamide

Database IDs

• MDL Number: MFCD07776383
• PubChem SID: 164327463
• PubChem CID: 9679863

CALCULATED PROPERTIES

• Acid pKa: 10.136561
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4175532
• LogD (pH = 7.4): 2.5350795
• Log P: 2.5377579
• Molar Refractivity: 64.2164 cm^3
• Polarizability: 25.715742 Å^3
• Polar Surface Area: 58.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184°C
• Hydrophobicity(logP): 2.912

Product Information

• Purity: 95%