3-azido-5-(chloromethyl)pyridine

• ChemBase ID: 802165
• Molecular Formular: C6H5ClN4
• Molecular Mass: 168.5837
• Monoisotopic Mass: 168.02027386
• SMILES: n1cc(cc(c1)CCl)N=[N+]=[N-]
• Canonical SMILES: [N-]=[N+]=Nc1cc(CCl)cnc1
• InChI: InChI=1S/C6H5ClN4/c7-2-5-1-6(10-11-8)4-9-3-5/h1,3-4H,2H2
• InChIKey: DKYGGGBESFUQAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-azido-5-(chloromethyl)pyridine
• IUPAC Traditional name: 3-azido-5-(chloromethyl)pyridine
• Synonyms: 3-AZIDO-5-(CHLOROMETHYL)PYRIDINE

Database IDs

• CAS Number: 443964-36-1

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6433578
• LogD (pH = 7.4): 1.649066
• Log P: 1.763185
• Molar Refractivity: 44.0556 cm^3
• Polarizability: 15.3972 Å^3
• Polar Surface Area: 42.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%