2-chloro-4-(1,3,4-oxadiazol-2-yl)pyridine

• ChemBase ID: 259072
• Molecular Formular: C7H4ClN3O
• Molecular Mass: 181.57916
• Monoisotopic Mass: 181.00428944
• SMILES: c1(nnco1)c1cc(ncc1)Cl
• Canonical SMILES: Clc1nccc(c1)c1nnco1
• InChI: InChI=1S/C7H4ClN3O/c8-6-3-5(1-2-9-6)7-11-10-4-12-7/h1-4H
• InChIKey: IOYOHFAUCKLGDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(1,3,4-oxadiazol-2-yl)pyridine
• IUPAC Traditional name: 2-chloro-4-(1,3,4-oxadiazol-2-yl)pyridine
• Synonyms: 2-(2-chloropyridin-4-yl)-1,3,4-oxadiazole

Database IDs

• MDL Number: MFCD11857934
• PubChem SID: 164314982
• PubChem CID: 39870945

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.58600515
• LogD (pH = 7.4): 0.5860052
• Log P: 0.5860052
• Molar Refractivity: 55.7944 cm^3
• Polarizability: 16.817488 Å^3
• Polar Surface Area: 51.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): -0.012

Product Information

• Purity: 95%