2-azido-1-(piperidin-1-yl)ethan-1-one

• ChemBase ID: 242253
• Molecular Formular: C7H12N4O
• Molecular Mass: 168.19638
• Monoisotopic Mass: 168.10111102
• SMILES: [N+](=[N-])=NCC(=O)N1CCCCC1
• Canonical SMILES: O=C(N1CCCCC1)CN=[N+]=[N-]
• InChI: InChI=1S/C7H12N4O/c8-10-9-6-7(12)11-4-2-1-3-5-11/h1-6H2
• InChIKey: VLKMRAIOOAUYJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-azido-1-(piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-azido-1-(piperidin-1-yl)ethanone
• Synonyms: 2-azido-1-(piperidin-1-yl)ethan-1-one

Database IDs

• MDL Number: MFCD14652219
• PubChem SID: 164298163
• PubChem CID: 61375525

CALCULATED PROPERTIES

• Acid pKa: 16.882782
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.15648067
• LogD (pH = 7.4): 0.15648067
• Log P: 0.27052632
• Molar Refractivity: 44.396 cm^3
• Polarizability: 16.424986 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.208

Product Information

• Purity: 95%