2-azido-1-(morpholin-4-yl)ethan-1-one

• ChemBase ID: 89419
• Molecular Formular: C6H10N4O2
• Molecular Mass: 170.1692
• Monoisotopic Mass: 170.08037558
• SMILES: N(=[N+]=[N-])CC(=O)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)CN=[N+]=[N-]
• InChI: InChI=1S/C6H10N4O2/c7-9-8-5-6(11)10-1-3-12-4-2-10/h1-5H2
• InChIKey: JLUYMAAHVXUQST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-azido-1-(morpholin-4-yl)ethan-1-one
• IUPAC Traditional name: 2-azido-1-(morpholin-4-yl)ethanone
• Synonyms: 1-(2-Morpholin-4-yl-2-oxoethyl)triaza-1,2-dien-2-ium; 4-(Azidoacetyl)morpholine

Database IDs

• MDL Number: MFCD01320911
• PubChem SID: 162076299
• PubChem CID: 2735430

CALCULATED PROPERTIES

• Acid pKa: 4.650841
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.8965099
• LogD (pH = 7.4): -0.912154
• Log P: -0.79834026
• Molar Refractivity: 41.3285 cm^3
• Polarizability: 15.362776 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 98-100°C

Safety Information

• Storage Warning: Irritant