(Z)-N'-hydroxy-2-(4-hydroxypiperidin-1-yl)benzene-1-carboximidamide

• ChemBase ID: 49137
• Molecular Formular: C12H17N3O2
• Molecular Mass: 235.28228
• Monoisotopic Mass: 235.1320768
• SMILES: c1(c(N2CCC(CC2)O)cccc1)/C(=N/O)/N
• Canonical SMILES: O/N=C(/c1ccccc1N1CCC(CC1)O)\N
• InChI: InChI=1S/C12H17N3O2/c13-12(14-17)10-3-1-2-4-11(10)15-7-5-9(16)6-8-15/h1-4,9,16-17H,5-8H2,(H2,13,14)
• InChIKey: DTMUKVPKOAKFOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N'-hydroxy-2-(4-hydroxypiperidin-1-yl)benzene-1-carboximidamide
• IUPAC Traditional name: (Z)-N'-hydroxy-2-(4-hydroxypiperidin-1-yl)benzene-1-carboximidamide
• Synonyms: N'-Hydroxy-2-(4-hydroxy-1-piperidinyl)-benzenecarboximidamide

Database IDs

• MDL Number: MFCD11155685
• PubChem SID: 162053900
• PubChem CID: 43199961

CALCULATED PROPERTIES

• Acid pKa: 10.209806
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.14643335
• LogD (pH = 7.4): 0.31317338
• Log P: 0.31663603
• Molar Refractivity: 67.2331 cm^3
• Polarizability: 24.957624 Å^3
• Polar Surface Area: 82.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false