(Z)-N'-hydroxy-2-(quinolin-8-yl)ethenimidamide

• ChemBase ID: 256770
• Molecular Formular: C11H11N3O
• Molecular Mass: 201.22454
• Monoisotopic Mass: 201.09021199
• SMILES: c1(c2ncccc2ccc1)C/C(=N/O)/N
• Canonical SMILES: O/N=C(/Cc1cccc2c1nccc2)\N
• InChI: InChI=1S/C11H11N3O/c12-10(14-15)7-9-4-1-3-8-5-2-6-13-11(8)9/h1-6,15H,7H2,(H2,12,14)
• InChIKey: ZPUMORSTVQNUCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N'-hydroxy-2-(quinolin-8-yl)ethenimidamide
• IUPAC Traditional name: (Z)-N'-hydroxy-2-(quinolin-8-yl)ethenimidamide
• Synonyms: N'-hydroxy-2-quinolin-8-ylethanimidamide

Database IDs

• MDL Number: MFCD09044453
• PubChem SID: 164312680
• PubChem CID: 16772142

CALCULATED PROPERTIES

• Acid pKa: 11.356953
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.85915506
• LogD (pH = 7.4): 1.0256556
• Log P: 1.0283526
• Molar Refractivity: 57.0529 cm^3
• Polarizability: 23.192 Å^3
• Polar Surface Area: 71.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C
• Hydrophobicity(logP): 1.244

Product Information

• Purity: 95%