4-(bromomethyl)-2-(2-methoxyphenyl)-1,3-oxazole

• ChemBase ID: 811010
• Molecular Formular: C11H10BrNO2
• Molecular Mass: 268.1066
• Monoisotopic Mass: 266.98949057
• SMILES: o1c(nc(c1)CBr)c1c(cccc1)OC
• Canonical SMILES: COc1ccccc1c1occ(n1)CBr
• InChI: InChI=1S/C11H10BrNO2/c1-14-10-5-3-2-4-9(10)11-13-8(6-12)7-15-11/h2-5,7H,6H2,1H3
• InChIKey: OVCBYEXZUYADLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(bromomethyl)-2-(2-methoxyphenyl)-1,3-oxazole
• IUPAC Traditional name: 4-(bromomethyl)-2-(2-methoxyphenyl)-1,3-oxazole
• Synonyms: 4-BROMOMETHYL-2-(2-METHOXY-PHENYL)-OXAZOLE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6364448
• LogD (pH = 7.4): 2.6364455
• Log P: 2.6364455
• Molar Refractivity: 70.6604 cm^3
• Polarizability: 23.650387 Å^3
• Polar Surface Area: 35.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%