(Z)-N'-hydroxy-3-(piperidin-1-ylmethyl)benzene-1-carboximidamide

• ChemBase ID: 264414
• Molecular Formular: C13H19N3O
• Molecular Mass: 233.30946
• Monoisotopic Mass: 233.15281224
• SMILES: C(=N\O)(/c1cc(CN2CCCCC2)ccc1)\N
• Canonical SMILES: O/N=C(/c1cccc(c1)CN1CCCCC1)\N
• InChI: InChI=1S/C13H19N3O/c14-13(15-17)12-6-4-5-11(9-12)10-16-7-2-1-3-8-16/h4-6,9,17H,1-3,7-8,10H2,(H2,14,15)
• InChIKey: CDJQJMWMMWSOCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09936978
• PubChem SID: 164320324
• PubChem CID: 24698176

CALCULATED PROPERTIES

• Acid pKa: 10.033998
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4842421
• LogD (pH = 7.4): 0.27993345
• Log P: 1.4068623
• Molar Refractivity: 69.7649 cm^3
• Polarizability: 26.552935 Å^3
• Polar Surface Area: 61.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C
• Hydrophobicity(logP): 2.051

Product Information

• Purity: 95%