(Z)-N'-hydroxy-4-(pyridin-3-ylmethoxy)benzene-1-carboximidamide

• ChemBase ID: 264924
• Molecular Formular: C13H13N3O2
• Molecular Mass: 243.26122
• Monoisotopic Mass: 243.10077667
• SMILES: C(=N\O)(/c1ccc(OCc2cnccc2)cc1)\N
• Canonical SMILES: O/N=C(/c1ccc(cc1)OCc1cccnc1)\N
• InChI: InChI=1S/C13H13N3O2/c14-13(16-17)11-3-5-12(6-4-11)18-9-10-2-1-7-15-8-10/h1-8,17H,9H2,(H2,14,16)
• InChIKey: YMUFVUPCVBRWGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N'-hydroxy-4-(pyridin-3-ylmethoxy)benzene-1-carboximidamide
• IUPAC Traditional name: (Z)-N'-hydroxy-4-(pyridin-3-ylmethoxy)benzene-1-carboximidamide
• Synonyms: N'-hydroxy-4-(pyridin-3-ylmethoxy)benzene-1-carboximidamide

Database IDs

• MDL Number: MFCD09942905
• PubChem SID: 164320834
• PubChem CID: 24703648

CALCULATED PROPERTIES

• Acid pKa: 9.615558
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.949362
• LogD (pH = 7.4): 1.2313426
• Log P: 1.2396619
• Molar Refractivity: 67.9991 cm^3
• Polarizability: 25.917353 Å^3
• Polar Surface Area: 80.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): 1.214

Product Information

• Purity: 95%