2-(2-bromophenyl)-N-methyl-1,3-oxazol-4-amine

• ChemBase ID: 810996
• Molecular Formular: C10H9BrN2O
• Molecular Mass: 253.09526
• Monoisotopic Mass: 251.98982492
• SMILES: N(C)c1nc(oc1)c1c(cccc1)Br
• Canonical SMILES: CNc1coc(n1)c1ccccc1Br
• InChI: InChI=1S/C10H9BrN2O/c1-12-9-6-14-10(13-9)7-4-2-3-5-8(7)11/h2-6,12H,1H3
• InChIKey: XAZKSXGTIOMAOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromophenyl)-N-methyl-1,3-oxazol-4-amine
• IUPAC Traditional name: 2-(2-bromophenyl)-N-methyl-1,3-oxazol-4-amine
• Synonyms: 2-(2-BROMO-PHENYL)-OXAZOL-4-YL-METHYLAMINE

Database IDs

• CAS Number: 885274-15-7

CALCULATED PROPERTIES

• Acid pKa: 18.134699
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7758954
• LogD (pH = 7.4): 2.7758958
• Log P: 2.7758958
• Molar Refractivity: 69.9991 cm^3
• Polarizability: 22.352266 Å^3
• Polar Surface Area: 38.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%