[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methanamine

• ChemBase ID: 810938
• Molecular Formular: C10H9ClN2O
• Molecular Mass: 208.64426
• Monoisotopic Mass: 208.0403406
• SMILES: NCc1nc(oc1)c1ccc(cc1)Cl
• Canonical SMILES: NCc1coc(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C10H9ClN2O/c11-8-3-1-7(2-4-8)10-13-9(5-12)6-14-10/h1-4,6H,5,12H2
• InChIKey: BFHJJQJWZYWQSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(4-chlorophenyl)-1,3-oxazol-4-yl]methanamine
• IUPAC Traditional name: [2-(4-chlorophenyl)-1,3-oxazol-4-yl]methanamine
• Synonyms: C-[2-(4-CHLORO-PHENYL)-OXAZOL-4-YL]-METHYLAMINE

Database IDs

• CAS Number: 524070-34-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.715232
• LogD (pH = 7.4): 0.9722571
• Log P: 1.7511925
• Molar Refractivity: 64.625 cm^3
• Polarizability: 21.815586 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%