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

• ChemBase ID: 811000
• Molecular Formular: C10H9ClN2O
• Molecular Mass: 208.64426
• Monoisotopic Mass: 208.0403406
• SMILES: N(C)c1nc(oc1)c1c(cccc1)Cl
• Canonical SMILES: CNc1coc(n1)c1ccccc1Cl
• InChI: InChI=1S/C10H9ClN2O/c1-12-9-6-14-10(13-9)7-4-2-3-5-8(7)11/h2-6,12H,1H3
• InChIKey: UPIKBOBRPGJHJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 885274-41-9

CALCULATED PROPERTIES

• Acid pKa: 18.121004
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6111875
• LogD (pH = 7.4): 2.6111877
• Log P: 2.6111877
• Molar Refractivity: 67.1811 cm^3
• Polarizability: 21.45173 Å^3
• Polar Surface Area: 38.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%