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

• ChemBase ID: 252993
• Molecular Formular: C10H10ClN3O
• Molecular Mass: 223.6589
• Monoisotopic Mass: 223.05123964
• SMILES: n1c(noc1CCCCl)c1cnccc1
• Canonical SMILES: ClCCCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C10H10ClN3O/c11-5-1-4-9-13-10(14-15-9)8-3-2-6-12-7-8/h2-3,6-7H,1,4-5H2
• InChIKey: IJXBHAVLUOGLIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00264536
• PubChem SID: 164308903
• PubChem CID: 16227556

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1596649
• LogD (pH = 7.4): 2.1653988
• Log P: 2.1654725
• Molar Refractivity: 68.5766 cm^3
• Polarizability: 22.116373 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%