N'-hydroxy-3-phenoxybenzene-1-carboximidamide

• ChemBase ID: 274179
• Molecular Formular: C13H12N2O2
• Molecular Mass: 228.24658
• Monoisotopic Mass: 228.08987763
• SMILES: C(=N\O)(/c1cc(Oc2ccccc2)ccc1)\N
• Canonical SMILES: O/N=C(/c1cccc(c1)Oc1ccccc1)\N
• InChI: InChI=1S/C13H12N2O2/c14-13(15-16)10-5-4-8-12(9-10)17-11-6-2-1-3-7-11/h1-9,16H,(H2,14,15)
• InChIKey: RKBWADNKPGUSSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-hydroxy-3-phenoxybenzene-1-carboximidamide
• IUPAC Traditional name: N'-hydroxy-3-phenoxybenzenecarboximidamide
• Synonyms: N'-hydroxy-3-phenoxybenzene-1-carboximidamide

Database IDs

• MDL Number: MFCD11179484
• PubChem SID: 164330089
• PubChem CID: 43140220

CALCULATED PROPERTIES

• Acid pKa: 9.244016
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3371062
• LogD (pH = 7.4): 2.3834748
• Log P: 2.3908198
• Molar Refractivity: 65.321 cm^3
• Polarizability: 25.03474 Å^3
• Polar Surface Area: 67.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 68°C
• Hydrophobicity(logP): 3.122

Product Information

• Purity: 95%