2-{[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methoxy}aniline

• ChemBase ID: 268155
• Molecular Formular: C16H13ClN2O2
• Molecular Mass: 300.73962
• Monoisotopic Mass: 300.06655535
• SMILES: c1(oc(nc1)COc1c(N)cccc1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1cnc(o1)COc1ccccc1N
• InChI: InChI=1S/C16H13ClN2O2/c17-12-5-3-4-11(8-12)15-9-19-16(21-15)10-20-14-7-2-1-6-13(14)18/h1-9H,10,18H2
• InChIKey: JJPBYGQJFYZTID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methoxy}aniline
• IUPAC Traditional name: 2-{[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methoxy}aniline
• Synonyms: 2-{[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methoxy}aniline

Database IDs

• MDL Number: MFCD16622060
• PubChem SID: 164324065
• PubChem CID: 47003240

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8806798
• LogD (pH = 7.4): 2.8972354
• Log P: 2.8974507
• Molar Refractivity: 81.6891 cm^3
• Polarizability: 32.37447 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.459

Product Information

• Purity: 95%