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

• ChemBase ID: 257294
• Molecular Formular: C11H13N3O2
• Molecular Mass: 219.23982
• Monoisotopic Mass: 219.10077667
• SMILES: C(=O)(N1CC/C(=N\O)/CC1)c1ccncc1
• Canonical SMILES: O/N=C/1\CCN(CC1)C(=O)c1ccncc1
• InChI: InChI=1S/C11H13N3O2/c15-11(9-1-5-12-6-2-9)14-7-3-10(13-16)4-8-14/h1-2,5-6,16H,3-4,7-8H2
• InChIKey: LBBSIUAHFAQYED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09951206
• PubChem SID: 164313204
• PubChem CID: 24711338

CALCULATED PROPERTIES

• Acid pKa: 10.395034
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.04313816
• LogD (pH = 7.4): 0.045535408
• Log P: 0.046008926
• Molar Refractivity: 59.07 cm^3
• Polarizability: 22.192924 Å^3
• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 - 188°C
• Hydrophobicity(logP): -0.161

Product Information

• Purity: 95%