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

• ChemBase ID: 144085
• Molecular Formular: C8H6ClN3O
• Molecular Mass: 195.60574
• Monoisotopic Mass: 195.01993951
• SMILES: c1cc(cnc1)c1nnc(o1)CCl
• Canonical SMILES: ClCc1nnc(o1)c1cccnc1
• InChI: InChI=1S/C8H6ClN3O/c9-4-7-11-12-8(13-7)6-2-1-3-10-5-6/h1-3,5H,4H2
• InChIKey: HQTGPLTVMBODQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]pyridine
• IUPAC Traditional name: 3-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]pyridine
• Synonyms: 3-[5-(Chloromethyl)-1,3,4-oxadiazol-2-yl]pyridine; 3-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]pyridine

Database IDs

• CAS Number: 677347-79-4
• MDL Number: MFCD08059939
• PubChem SID: 162238302
• PubChem CID: 16767832

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.4176669
• LogD (pH = 7.4): 0.42213458
• Log P: 0.42219192
• Molar Refractivity: 59.1222 cm^3
• Polarizability: 18.535765 Å^3
• Polar Surface Area: 51.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C8H6ClN3O

DETAILS

Sigma Aldrich - CBR00540

Other Notes
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Legal Information
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