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

• ChemBase ID: 810959
• Molecular Formular: C12H14N2O
• Molecular Mass: 202.25236
• Monoisotopic Mass: 202.11061308
• SMILES: N(C)c1nc(oc1)c1cc(c(cc1)C)C
• Canonical SMILES: CNc1coc(n1)c1ccc(c(c1)C)C
• InChI: InChI=1S/C12H14N2O/c1-8-4-5-10(6-9(8)2)12-14-11(13-3)7-15-12/h4-7,13H,1-3H3
• InChIKey: PVDDVYJBYWCCLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 885273-38-1

CALCULATED PROPERTIES

• Acid pKa: 18.19145
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0339854
• LogD (pH = 7.4): 3.0339859
• Log P: 3.0339859
• Molar Refractivity: 72.4587 cm^3
• Polarizability: 23.094221 Å^3
• Polar Surface Area: 38.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%