4,4-dimethyl-2-(2H5)phenyl-4,5-dihydro-1,3-oxazole

• ChemBase ID: 176464
• Molecular Formular: C11H13NO
• Molecular Mass: 175.22702
• Monoisotopic Mass: 175.09971404
• SMILES: C1(N=C(OC1)c1ccccc1)(C)C
• Canonical SMILES: CC1(C)COC(=N1)c1ccccc1
• InChI: InChI=1S/C11H13NO/c1-11(2)8-13-10(12-11)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3
• InChIKey: UGNSMKDDFAUGFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-dimethyl-2-(^2H₅)phenyl-4,5-dihydro-1,3-oxazole
• IUPAC Traditional name: 4,4-dimethyl-2-(^2H₅)phenyl-5H-1,3-oxazole
• Synonyms: 4,5-Dihydro-4,4-dimethyl-2-(phenyl-d5)oxazole; 2-Phenyl-d5-4,4-dimethyl-4,5-dihydrooxazole

Database IDs

• CAS Number: 639516-58-8
• PubChem SID: 164232374
• PubChem CID: 45040233

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4995213
• LogD (pH = 7.4): 2.5055432
• Log P: 2.5056205
• Molar Refractivity: 52.394 cm^3
• Polarizability: 20.237583 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Yellow Oil