2-(azidomethyl)-4-methoxy-3,5-dimethylpyridine

• ChemBase ID: 34068
• Molecular Formular: C9H12N4O
• Molecular Mass: 192.21778
• Monoisotopic Mass: 192.10111102
• SMILES: [N+](=[N-])=NCc1c(c(c(cn1)C)OC)C
• Canonical SMILES: [N-]=[N+]=NCc1ncc(c(c1C)OC)C
• InChI: InChI=1S/C9H12N4O/c1-6-4-11-8(5-12-13-10)7(2)9(6)14-3/h4H,5H2,1-3H3
• InChIKey: DOIVWEUSKRITNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azidomethyl)-4-methoxy-3,5-dimethylpyridine
• IUPAC Traditional name: 2-(azidomethyl)-4-methoxy-3,5-dimethylpyridine
• Synonyms: 2-(Azidomethyl)-4-methoxy-3,5-dimethylpyridine

Database IDs

• MDL Number: MFCD12026986
• PubChem SID: 160997375
• PubChem CID: 25219407

CALCULATED PROPERTIES

• Acid pKa: 4.3396664
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7499752
• LogD (pH = 7.4): 1.5926455
• Log P: 0.511184
• Molar Refractivity: 53.0329 cm^3
• Polarizability: 19.595667 Å^3
• Polar Surface Area: 51.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false