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

• ChemBase ID: 810993
• Molecular Formular: C12H14N2O
• Molecular Mass: 202.25236
• Monoisotopic Mass: 202.11061308
• SMILES: N(C)c1nc(oc1)c1c(cccc1)CC
• Canonical SMILES: CCc1ccccc1c1occ(n1)NC
• InChI: InChI=1S/C12H14N2O/c1-3-9-6-4-5-7-10(9)12-14-11(13-2)8-15-12/h4-8,13H,3H2,1-2H3
• InChIKey: UFLDBNHNHXSESQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 885273-94-9

CALCULATED PROPERTIES

• Acid pKa: 18.181995
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9651327
• LogD (pH = 7.4): 2.9651332
• Log P: 2.9651332
• Molar Refractivity: 72.0185 cm^3
• Polarizability: 23.173714 Å^3
• Polar Surface Area: 38.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%