N-[(1E)-2-(pyrrolidin-1-yl)cyclohexylidene]hydroxylamine hydrochloride

• ChemBase ID: 255508
• Molecular Formular: C10H19ClN2O
• Molecular Mass: 218.72366
• Monoisotopic Mass: 218.11859092
• SMILES: N1(C2/C(=N/O)/CCCC2)CCCC1.Cl
• Canonical SMILES: O/N=C/1\CCCCC1N1CCCC1.Cl
• InChI: InChI=1S/C10H18N2O.ClH/c13-11-9-5-1-2-6-10(9)12-7-3-4-8-12;/h10,13H,1-8H2;1H/b11-9+
• InChIKey: BOUVNEUTAFESQL-LBEJWNQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1E)-2-(pyrrolidin-1-yl)cyclohexylidene]hydroxylamine hydrochloride
• IUPAC Traditional name: N-[(1E)-2-(pyrrolidin-1-yl)cyclohexylidene]hydroxylamine hydrochloride
• Synonyms: (1E)-2-pyrrolidin-1-ylcyclohexanone oxime hydrochloride

Database IDs

• MDL Number: MFCD09971610
• PubChem SID: 164311418
• PubChem CID: 42945029

CALCULATED PROPERTIES

• Acid pKa: 11.61246
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4535619
• LogD (pH = 7.4): 0.14544922
• Log P: 1.7411522
• Molar Refractivity: 52.8291 cm^3
• Polarizability: 20.635214 Å^3
• Polar Surface Area: 35.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.791

Product Information

• Purity: 95%