methyl 4-[5-(6-chloropyridin-3-yl)-1,2-oxazol-3-yl]benzoate

• ChemBase ID: 795997
• Molecular Formular: C16H11ClN2O3
• Molecular Mass: 314.72314
• Monoisotopic Mass: 314.0458199
• SMILES: c1(C(=O)OC)ccc(cc1)c1noc(c1)c1cnc(cc1)Cl
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(c1)c1ccc(nc1)Cl
• InChI: InChI=1S/C16H11ClN2O3/c1-21-16(20)11-4-2-10(3-5-11)13-8-14(22-19-13)12-6-7-15(17)18-9-12/h2-9H,1H3
• InChIKey: KLSJIDQBIQYFHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[5-(6-chloropyridin-3-yl)-1,2-oxazol-3-yl]benzoate
• IUPAC Traditional name: methyl 4-[5-(6-chloropyridin-3-yl)-1,2-oxazol-3-yl]benzoate
• Synonyms: methyl 4-(5-(6-chloropyridin-3-yl)isoxazol-3-yl)benzoate

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.548117
• LogD (pH = 7.4): 3.5481198
• Log P: 3.5481198
• Molar Refractivity: 83.0124 cm^3
• Polarizability: 33.67201 Å^3
• Polar Surface Area: 65.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%