4,4-dimethyl-2-(4-methylphenyl)-4,5-dihydro-1,3-oxazole

• ChemBase ID: 58173
• Molecular Formular: C12H15NO
• Molecular Mass: 189.2536
• Monoisotopic Mass: 189.11536411
• SMILES: C1OC(=NC1(C)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C1=NC(CO1)(C)C
• InChI: InChI=1S/C12H15NO/c1-9-4-6-10(7-5-9)11-13-12(2,3)8-14-11/h4-7H,8H2,1-3H3
• InChIKey: LBKROYGEIXIACO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-dimethyl-2-(4-methylphenyl)-4,5-dihydro-1,3-oxazole
• IUPAC Traditional name: 4,4-dimethyl-2-(4-methylphenyl)-5H-1,3-oxazole
• Synonyms: 4,4-Dimethyl-2-(4-methylphenyl)-4,5-dihydro-1,3-oxazole

Database IDs

• MDL Number: MFCD01945353
• PubChem SID: 162062936
• PubChem CID: 3694980

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0099971
• LogD (pH = 7.4): 3.0189269
• Log P: 3.0190418
• Molar Refractivity: 57.4352 cm^3
• Polarizability: 21.978722 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false