3-[4-(chloromethyl)-5-methyl-1,3-oxazol-2-yl]pyridine

• ChemBase ID: 91021
• Molecular Formular: C10H9ClN2O
• Molecular Mass: 208.64426
• Monoisotopic Mass: 208.0403406
• SMILES: n1c(c2cnccc2)oc(c1CCl)C
• Canonical SMILES: ClCc1nc(oc1C)c1cccnc1
• InChI: InChI=1S/C10H9ClN2O/c1-7-9(5-11)13-10(14-7)8-3-2-4-12-6-8/h2-4,6H,5H2,1H3
• InChIKey: NJISSAMSPGISEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(chloromethyl)-5-methyl-1,3-oxazol-2-yl]pyridine
• IUPAC Traditional name: 3-[4-(chloromethyl)-5-methyl-1,3-oxazol-2-yl]pyridine
• Synonyms: 4-Chloromethyl-5-methyl-2-(pyridin-3-yl)oxazole 95%

Database IDs

• MDL Number: MFCD08056336
• PubChem SID: 162077725
• PubChem CID: 23076459

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5840536
• LogD (pH = 7.4): 1.5904284
• Log P: 1.5905104
• Molar Refractivity: 64.2065 cm^3
• Polarizability: 21.123545 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2