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

• ChemBase ID: 86072
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: N1=C(c2ccc(cc2)OC)OCC1(C)C
• Canonical SMILES: COc1ccc(cc1)C1=NC(CO1)(C)C
• InChI: InChI=1S/C12H15NO2/c1-12(2)8-15-11(13-12)9-4-6-10(14-3)7-5-9/h4-7H,8H2,1-3H3
• InChIKey: HQVCWVGSZXODRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 53416-46-9
• MDL Number: MFCD00085035
• PubChem SID: 162073188
• PubChem CID: 359337

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3442974
• LogD (pH = 7.4): 2.347903
• Log P: 2.3479493
• Molar Refractivity: 58.8572 cm^3
• Polarizability: 22.721952 Å^3
• Polar Surface Area: 30.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant