[3-(2-chlorophenyl)-1,2-oxazol-5-yl]methanamine

• ChemBase ID: 308624
• Molecular Formular: C10H9ClN2O
• Molecular Mass: 208.64426
• Monoisotopic Mass: 208.0403406
• SMILES: c1(noc(c1)CN)c1c(Cl)cccc1
• Canonical SMILES: NCc1onc(c1)c1ccccc1Cl
• InChI: InChI=1S/C10H9ClN2O/c11-9-4-2-1-3-8(9)10-5-7(6-12)14-13-10/h1-5H,6,12H2
• InChIKey: DKFANZLPHIJGHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2-chlorophenyl)-1,2-oxazol-5-yl]methanamine
• IUPAC Traditional name: [3-(2-chlorophenyl)-1,2-oxazol-5-yl]methanamine
• Synonyms: C-[3-(2-CHLORO-PHENYL)-ISOXAZOL-5-YL]-METHYLAMINE; 1-[3-(2-chlorophenyl)-5-isoxazolyl]methanamine

Database IDs

• CAS Number: 543713-32-2
• MDL Number: MFCD06738516

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.13755652
• LogD (pH = 7.4): 1.5334226
• Log P: 2.0206811
• Molar Refractivity: 55.4199 cm^3
• Polarizability: 22.502766 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%