3-(1-ethoxyethenyl)-4-methylpyridine

• ChemBase ID: 288847
• Molecular Formular: C10H13NO
• Molecular Mass: 163.21632
• Monoisotopic Mass: 163.09971404
• SMILES: Cc1c(C(=C)OCC)cncc1
• Canonical SMILES: Cc1ccncc1C(=C)OCC
• InChI: InChI=1S/C10H13NO/c1-4-12-9(3)10-7-11-6-5-8(10)2/h5-7H,3-4H2,1-2H3
• InChIKey: RZDZBDBCYHXKQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-ethoxyethenyl)-4-methylpyridine
• IUPAC Traditional name: 3-(1-ethoxyethenyl)-4-methylpyridine
• Synonyms: 3-(1-Ethoxyvinyl)-4-methylpyridine

Database IDs

• CAS Number: 55314-29-9
• PubChem SID: 180674378
• PubChem CID: 22731018

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.56479
• LogD (pH = 7.4): 1.7192873
• Log P: 1.7217853
• Molar Refractivity: 50.0207 cm^3
• Polarizability: 19.083899 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%