3-[5-(chloromethyl)-1,2-oxazol-3-yl]pyridine

• ChemBase ID: 307475
• Molecular Formular: C9H7ClN2O
• Molecular Mass: 194.61768
• Monoisotopic Mass: 194.02469053
• SMILES: n1c(cc(o1)CCl)c1cnccc1
• Canonical SMILES: ClCc1onc(c1)c1cccnc1
• InChI: InChI=1S/C9H7ClN2O/c10-5-8-4-9(12-13-8)7-2-1-3-11-6-7/h1-4,6H,5H2
• InChIKey: GFPUFSQJQLTQQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(chloromethyl)-1,2-oxazol-3-yl]pyridine
• IUPAC Traditional name: 3-[5-(chloromethyl)-1,2-oxazol-3-yl]pyridine
• Synonyms: 3-[5-(chloromethyl)isoxazol-3-yl]pyridine

Database IDs

• CAS Number: 130775-64-3
• MDL Number: MFCD08060019

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6444209
• LogD (pH = 7.4): 1.6602315
• Log P: 1.6604377
• Molar Refractivity: 49.8517 cm^3
• Polarizability: 20.025763 Å^3
• Polar Surface Area: 38.92 Å^2