(Z)-N'-hydroxy-2-(piperidin-1-ylmethyl)benzene-1-carboximidamide

• ChemBase ID: 265167
• Molecular Formular: C13H19N3O
• Molecular Mass: 233.30946
• Monoisotopic Mass: 233.15281224
• SMILES: C(=N\O)(/c1c(CN2CCCCC2)cccc1)\N
• Canonical SMILES: O/N=C(/c1ccccc1CN1CCCCC1)\N
• InChI: InChI=1S/C13H19N3O/c14-13(15-17)12-7-3-2-6-11(12)10-16-8-4-1-5-9-16/h2-3,6-7,17H,1,4-5,8-10H2,(H2,14,15)
• InChIKey: AAZWKAPUIFMKEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N'-hydroxy-2-(piperidin-1-ylmethyl)benzene-1-carboximidamide
• IUPAC Traditional name: (Z)-N'-hydroxy-2-(piperidin-1-ylmethyl)benzene-1-carboximidamide
• Synonyms: N'-hydroxy-2-(piperidin-1-ylmethyl)benzene-1-carboximidamide

Database IDs

• MDL Number: MFCD09935230
• PubChem SID: 164321077
• PubChem CID: 24696564

CALCULATED PROPERTIES

• Acid pKa: 10.060853
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4884144
• LogD (pH = 7.4): 0.2180792
• Log P: 1.3468406
• Molar Refractivity: 69.7649 cm^3
• Polarizability: 26.553263 Å^3
• Polar Surface Area: 61.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 2.051

Product Information

• Purity: 95%