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

• ChemBase ID: 265169
• Molecular Formular: C13H13N3O2
• Molecular Mass: 243.26122
• Monoisotopic Mass: 243.10077667
• SMILES: C(=N\O)(/c1cc(OCc2cnccc2)ccc1)\N
• Canonical SMILES: O/N=C(/c1cccc(c1)OCc1cccnc1)\N
• InChI: InChI=1S/C13H13N3O2/c14-13(16-17)11-4-1-5-12(7-11)18-9-10-3-2-6-15-8-10/h1-8,17H,9H2,(H2,14,16)
• InChIKey: NURLUQNEUQVVSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09931427
• PubChem SID: 164321079
• PubChem CID: 24693037

CALCULATED PROPERTIES

• Acid pKa: 9.152955
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1165417
• LogD (pH = 7.4): 1.2296988
• Log P: 1.2396619
• Molar Refractivity: 67.9991 cm^3
• Polarizability: 25.918028 Å^3
• Polar Surface Area: 80.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): 1.214

Product Information

• Purity: 95%