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

• ChemBase ID: 810970
• Molecular Formular: C10H9ClN2O
• Molecular Mass: 208.64426
• Monoisotopic Mass: 208.0403406
• SMILES: N(C)c1nc(oc1)c1cc(ccc1)Cl
• Canonical SMILES: CNc1coc(n1)c1cccc(c1)Cl
• InChI: InChI=1S/C10H9ClN2O/c1-12-9-6-14-10(13-9)7-3-2-4-8(11)5-7/h2-6,12H,1H3
• InChIKey: UWNAUBGNGFSDLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 885273-40-5

CALCULATED PROPERTIES

• Acid pKa: 18.178185
• 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: 21.434118 Å^3
• Polar Surface Area: 38.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%