N-[1-(pyridin-2-ylmethyl)piperidin-4-ylidene]hydroxylamine

• ChemBase ID: 259032
• Molecular Formular: C11H15N3O
• Molecular Mass: 205.2563
• Monoisotopic Mass: 205.12151212
• SMILES: N1(Cc2ncccc2)CC/C(=N\O)/CC1
• Canonical SMILES: O/N=C/1\CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C11H15N3O/c15-13-10-4-7-14(8-5-10)9-11-3-1-2-6-12-11/h1-3,6,15H,4-5,7-9H2
• InChIKey: XSIFRPDSQIHBRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(pyridin-2-ylmethyl)piperidin-4-ylidene]hydroxylamine
• IUPAC Traditional name: N-[1-(pyridin-2-ylmethyl)piperidin-4-ylidene]hydroxylamine
• Synonyms: 1-(pyridin-2-ylmethyl)piperidine-4-hydroxylamine

Database IDs

• MDL Number: MFCD09942508
• PubChem SID: 164314942
• PubChem CID: 18001915

CALCULATED PROPERTIES

• Acid pKa: 11.033587
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0338814
• LogD (pH = 7.4): 0.51344985
• Log P: 0.77088517
• Molar Refractivity: 58.2187 cm^3
• Polarizability: 22.691113 Å^3
• Polar Surface Area: 48.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63°C
• Hydrophobicity(logP): 0.56

Product Information

• Purity: 95%