2-azido-N-methylacetamide

• ChemBase ID: 58078
• Molecular Formular: C3H6N4O
• Molecular Mass: 114.10594
• Monoisotopic Mass: 114.05416083
• SMILES: CNC(=O)CN=[N+]=[N-]
• Canonical SMILES: [N-]=[N+]=NCC(=O)NC
• InChI: InChI=1S/C3H6N4O/c1-5-3(8)2-6-7-4/h2H2,1H3,(H,5,8)
• InChIKey: AKGIDMWPOLTCLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-azido-N-methylacetamide
• IUPAC Traditional name: 2-azido-N-methylacetamide
• Synonyms: 2-Azido-N-methylacetamide

Database IDs

• CAS Number: 98025-59-3
• MDL Number: MFCD13248783
• PubChem SID: 162062841
• PubChem CID: 20554443

CALCULATED PROPERTIES

• Acid pKa: 4.6508803
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.91756153
• LogD (pH = 7.4): -0.91756153
• Log P: -0.80351585
• Molar Refractivity: 27.3573 cm^3
• Polarizability: 9.864193 Å^3
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false