N'-hydroxy-4-(4-hydroxypiperidin-1-yl)benzene-1-carboximidamide

• ChemBase ID: 285337
• Molecular Formular: C12H17N3O2
• Molecular Mass: 235.28228
• Monoisotopic Mass: 235.1320768
• SMILES: N1(c2ccc(/C(=N/O)/N)cc2)CCC(CC1)O
• Canonical SMILES: O/N=C(/c1ccc(cc1)N1CCC(CC1)O)\N
• InChI: InChI=1S/C12H17N3O2/c13-12(14-17)9-1-3-10(4-2-9)15-7-5-11(16)6-8-15/h1-4,11,16-17H,5-8H2,(H2,13,14)
• InChIKey: GHBXOZVGXLKALW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-hydroxy-4-(4-hydroxypiperidin-1-yl)benzene-1-carboximidamide
• IUPAC Traditional name: N'-hydroxy-4-(4-hydroxypiperidin-1-yl)benzenecarboximidamide
• Synonyms: N'-hydroxy-4-(4-hydroxypiperidin-1-yl)benzene-1-carboximidamide

Database IDs

• MDL Number: MFCD11135312
• PubChem SID: 180670868
• PubChem CID: 43188193

CALCULATED PROPERTIES

• Acid pKa: 10.760038
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.32184753
• LogD (pH = 7.4): 0.2979595
• Log P: 0.31663603
• Molar Refractivity: 67.2331 cm^3
• Polarizability: 24.955845 Å^3
• Polar Surface Area: 82.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): -0.225

Product Information

• Purity: 95%