2-(2,6-dimethoxyphenyl)-4,4-dimethyl-4,5-dihydro-1,3-oxazole

• ChemBase ID: 302342
• Molecular Formular: C13H17NO3
• Molecular Mass: 235.27898
• Monoisotopic Mass: 235.12084341
• SMILES: CC1(COC(=N1)c1c(cccc1OC)OC)C
• Canonical SMILES: COc1cccc(c1C1=NC(CO1)(C)C)OC
• InChI: InChI=1S/C13H17NO3/c1-13(2)8-17-12(14-13)11-9(15-3)6-5-7-10(11)16-4/h5-7H,8H2,1-4H3
• InChIKey: ROAVQVZZFABISD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,6-dimethoxyphenyl)-4,4-dimethyl-4,5-dihydro-1,3-oxazole
• IUPAC Traditional name: 2-(2,6-dimethoxyphenyl)-4,4-dimethyl-5H-1,3-oxazole
• Synonyms: 2-(2,6-Dimethoxyphenyl)-4,4-dimethyl-2-oxazoline; 2-(2,6-二甲氧基苯基)-4,4-二甲基-2-噁唑啉

Database IDs

• CAS Number: 64957-86-4
• MDL Number: MFCD00151812
• Beilstein Number: 1124449

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1899915
• LogD (pH = 7.4): 2.1902742
• Log P: 2.1902778
• Molar Refractivity: 65.3204 cm^3
• Polarizability: 25.250563 Å^3
• Polar Surface Area: 40.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63-69°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98+%

REFERENCES

• An o-methoxy group is readily displaced, e.g. by Grignard or organolithium reagents, providing a useful route to alkylated or arylated derivatives. For an example, see 2-Amino-2-methyl-1-propanol, A17814.