N-[1-(furan-2-carbonyl)piperidin-4-ylidene]hydroxylamine

• ChemBase ID: 252965
• Molecular Formular: C10H12N2O3
• Molecular Mass: 208.21388
• Monoisotopic Mass: 208.08479225
• SMILES: C(=O)(N1CC/C(=N\O)/CC1)c1occc1
• Canonical SMILES: O/N=C/1\CCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C10H12N2O3/c13-10(9-2-1-7-15-9)12-5-3-8(11-14)4-6-12/h1-2,7,14H,3-6H2
• InChIKey: GLQFXTZMGLKXKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(furan-2-carbonyl)piperidin-4-ylidene]hydroxylamine
• IUPAC Traditional name: N-[1-(furan-2-carbonyl)piperidin-4-ylidene]hydroxylamine
• Synonyms: 1-(2-furoyl)piperidin-4-one oxime

Database IDs

• MDL Number: MFCD08691262
• PubChem SID: 164308875
• PubChem CID: 16227537

CALCULATED PROPERTIES

• Acid pKa: 10.162549
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.32391804
• LogD (pH = 7.4): 0.32318148
• Log P: 0.323928
• Molar Refractivity: 53.6178 cm^3
• Polarizability: 20.014114 Å^3
• Polar Surface Area: 66.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.116

Product Information

• Purity: 95%