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

• ChemBase ID: 74007
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: N1=C(c2cnccc2)OCC1(C)C
• Canonical SMILES: CC1(C)COC(=N1)c1cccnc1
• InChI: InChI=1S/C10H12N2O/c1-10(2)7-13-9(12-10)8-4-3-5-11-6-8/h3-6H,7H2,1-2H3
• InChIKey: XYABHURTMBEOGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,4-dimethyl-4,5-dihydro-1,3-oxazol-2-yl)pyridine
• IUPAC Traditional name: 3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)pyridine
• Synonyms: 3-(4,4-Dimethyl-4,5-dihydro-1,3-oxazol-2-yl) pyridine; 4,5-Dihydro-4,4-dimethyl-2-(pyrid-3-yl)oxazole

Database IDs

• CAS Number: 68981-86-2
• MDL Number: MFCD01313220
• PubChem SID: 162038926
• PubChem CID: 2736129

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2783239
• LogD (pH = 7.4): 1.2878253
• Log P: 1.287948
• Molar Refractivity: 50.2371 cm^3
• Polarizability: 19.30834 Å^3
• Polar Surface Area: 34.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant