2-azido-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase ID: 242167
• Molecular Formular: C7H12N4O
• Molecular Mass: 168.19638
• Monoisotopic Mass: 168.10111102
• SMILES: [N+](=[N-])=NC(C(=O)N1CCCC1)C
• Canonical SMILES: CC(C(=O)N1CCCC1)N=[N+]=[N-]
• InChI: InChI=1S/C7H12N4O/c1-6(9-10-8)7(12)11-4-2-3-5-11/h6H,2-5H2,1H3
• InChIKey: QORIDZQVZUVVRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-azido-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC Traditional name: 2-azido-1-(pyrrolidin-1-yl)propan-1-one
• Synonyms: 2-azido-1-(pyrrolidin-1-yl)propan-1-one

Database IDs

• MDL Number: MFCD14652317
• PubChem SID: 164298077
• PubChem CID: 21023527

CALCULATED PROPERTIES

• Acid pKa: 17.848658
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.28067625
• LogD (pH = 7.4): 0.28067625
• Log P: 0.3947219
• Molar Refractivity: 44.2889 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): 0.958

Product Information

• Purity: 95%