4-(chloromethyl)-2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazole

• ChemBase ID: 72027
• Molecular Formular: C13H14ClNO3
• Molecular Mass: 267.70816
• Monoisotopic Mass: 267.06622099
• SMILES: n1c(oc(c1CCl)C)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1nc(c(o1)C)CCl
• InChI: InChI=1S/C13H14ClNO3/c1-8-10(7-14)15-13(18-8)9-4-5-11(16-2)12(6-9)17-3/h4-6H,7H2,1-3H3
• InChIKey: CWEJNAPEPLYACX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazole
• IUPAC Traditional name: 4-(chloromethyl)-2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazole
• Synonyms: 4-(Chloromethyl)-2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazole

Database IDs

• CAS Number: 907200-66-2
• PubChem SID: 162037262
• PubChem CID: 37818406

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4928355
• LogD (pH = 7.4): 2.49284
• Log P: 2.4928403
• Molar Refractivity: 79.2898 cm^3
• Polarizability: 27.066935 Å^3
• Polar Surface Area: 44.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT