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

• ChemBase ID: 252960
• Molecular Formular: C10H10ClN3O
• Molecular Mass: 223.6589
• Monoisotopic Mass: 223.05123964
• SMILES: n1c(noc1CCCCl)c1ccncc1
• Canonical SMILES: ClCCCc1onc(n1)c1ccncc1
• InChI: InChI=1S/C10H10ClN3O/c11-5-1-2-9-13-10(14-15-9)8-3-6-12-7-4-8/h3-4,6-7H,1-2,5H2
• InChIKey: HOTOPFAPFWODNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08691259
• PubChem SID: 164308870
• PubChem CID: 16227534

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1648855
• LogD (pH = 7.4): 2.165465
• Log P: 2.1654725
• Molar Refractivity: 68.5766 cm^3
• Polarizability: 22.114847 Å^3
• Polar Surface Area: 51.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.229

Product Information

• Purity: 95%