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

• ChemBase ID: 278549
• Molecular Formular: C10H10ClN3O
• Molecular Mass: 223.6589
• Monoisotopic Mass: 223.05123964
• SMILES: n1c(onc1C(C)C)c1cc(ncc1)Cl
• Canonical SMILES: Clc1nccc(c1)c1onc(n1)C(C)C
• InChI: InChI=1S/C10H10ClN3O/c1-6(2)9-13-10(15-14-9)7-3-4-12-8(11)5-7/h3-6H,1-2H3
• InChIKey: SBGXCOJNIXTIHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13881437
• PubChem SID: 164334459
• PubChem CID: 30028930

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1664312
• LogD (pH = 7.4): 3.1664314
• Log P: 3.1664314
• Molar Refractivity: 69.3107 cm^3
• Polarizability: 22.228006 Å^3
• Polar Surface Area: 51.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35 - 37°C
• Hydrophobicity(logP): 2.136

Product Information

• Purity: 95%