3-(azidomethyl)pyridine

• ChemBase ID: 57497
• Molecular Formular: C6H6N4
• Molecular Mass: 134.13864
• Monoisotopic Mass: 134.05924621
• SMILES: [N+](=[N-])=NCc1cnccc1
• Canonical SMILES: [N-]=[N+]=NCc1cccnc1
• InChI: InChI=1S/C6H6N4/c7-10-9-5-6-2-1-3-8-4-6/h1-4H,5H2
• InChIKey: PPHVFMDULQHSTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azidomethyl)pyridine
• IUPAC Traditional name: 3-(azidomethyl)pyridine
• Synonyms: 3-(Azidomethyl)pyridine

Database IDs

• CAS Number: 864528-33-6
• MDL Number: MFCD12827520
• PubChem SID: 162062260
• PubChem CID: 45791267

CALCULATED PROPERTIES

• Acid pKa: 4.3483152
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6223874
• LogD (pH = 7.4): 0.6935149
• Log P: 0.80856806
• Molar Refractivity: 37.0095 cm^3
• Polarizability: 13.535307 Å^3
• Polar Surface Area: 42.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false