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

• ChemBase ID: 810978
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: N(C)c1nc(oc1)c1cc(ccc1)OC
• Canonical SMILES: CNc1coc(n1)c1cccc(c1)OC
• InChI: InChI=1S/C11H12N2O2/c1-12-10-7-15-11(13-10)8-4-3-5-9(6-8)14-2/h3-7,12H,1-2H3
• InChIKey: OQVVVRPBYLDTFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 885273-17-6

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 18.17373
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8494714
• LogD (pH = 7.4): 1.8494718
• Log P: 1.8494718
• Molar Refractivity: 68.8395 cm^3
• Polarizability: 22.079721 Å^3
• Polar Surface Area: 47.29 Å^2
• Rotatable Bonds: 3

PROPERTIES

Product Information

• Purity: 98%