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

• ChemBase ID: 285335
• Molecular Formular: C12H17N3O
• Molecular Mass: 219.28288
• Monoisotopic Mass: 219.13716218
• SMILES: N1(c2ccc(/C(=N/O)/N)cc2)CCCCC1
• Canonical SMILES: O/N=C(/c1ccc(cc1)N1CCCCC1)\N
• InChI: InChI=1S/C12H17N3O/c13-12(14-16)10-4-6-11(7-5-10)15-8-2-1-3-9-15/h4-7,16H,1-3,8-9H2,(H2,13,14)
• InChIKey: FGUOCBNPFNPIFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11135313
• PubChem SID: 180670866
• PubChem CID: 9905512

CALCULATED PROPERTIES

• Acid pKa: 10.76049
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.200265
• LogD (pH = 7.4): 1.8297681
• Log P: 1.8489425
• Molar Refractivity: 65.6508 cm^3
• Polarizability: 24.32467 Å^3
• Polar Surface Area: 61.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 1.862

Product Information

• Purity: 95%