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

• ChemBase ID: 273946
• Molecular Formular: C8H7Cl2N3O
• Molecular Mass: 232.06668
• Monoisotopic Mass: 230.99661722
• SMILES: n1c(noc1CCl)c1ccncc1.Cl
• Canonical SMILES: ClCc1onc(n1)c1ccncc1.Cl
• InChI: InChI=1S/C8H6ClN3O.ClH/c9-5-7-11-8(12-13-7)6-1-3-10-4-2-6;/h1-4H,5H2;1H
• InChIKey: XWCUNINWPKDFRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18785583
• PubChem SID: 164329856
• PubChem CID: 54592983

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6998434
• LogD (pH = 7.4): 1.7003858
• Log P: 1.7003927
• Molar Refractivity: 59.1222 cm^3
• Polarizability: 18.53292 Å^3
• Polar Surface Area: 51.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 0.751

Product Information

• Purity: 95%