3-(4,4-dimethyl-4,5-dihydro-1,3-oxazol-2-yl)-4-methylpyridine

• ChemBase ID: 85865
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: N1=C(c2c(ccnc2)C)OCC1(C)C
• Canonical SMILES: CC1(C)COC(=N1)c1cnccc1C
• InChI: InChI=1S/C11H14N2O/c1-8-4-5-12-6-9(8)10-13-11(2,3)7-14-10/h4-6H,7H2,1-3H3
• InChIKey: MWTCTUQKTUNCRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,4-dimethyl-4,5-dihydro-1,3-oxazol-2-yl)-4-methylpyridine
• IUPAC Traditional name: 3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4-methylpyridine
• Synonyms: 4,5-Dihydro-4,4-dimethyl-2-(4-methylpyridin-3-yl)-1,3-oxazole; 3-(4,5-Dihydro-4,4-dimethyl-1,3-oxazol-2-yl)-4-picoline; 3-(4,5-Dihydro-4,4-dimethyl-1,3-oxazol-2-yl)-4-methylpyridine; 3-(4,4-dimethyl-4,5-dihydro-1,3-oxazol-2-yl)-4-methylpyridine

Database IDs

• CAS Number: 68981-84-0
• MDL Number: MFCD02090611
• PubChem SID: 162072981
• PubChem CID: 2796523

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7268103
• LogD (pH = 7.4): 1.800326
• Log P: 1.8013694
• Molar Refractivity: 55.2783 cm^3
• Polarizability: 21.072117 Å^3
• Polar Surface Area: 34.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 84-88°C/0.6mm

Safety Information

• Storage Warning: Harmful/Irritant/Toxic/Store under Argon

Product Information

• Purity: 95%