2-[5-(pyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]pyridine; trifluoroacetic acid

• ChemBase ID: 144350
• Molecular Formular: C13H13F3N4O3
• Molecular Mass: 330.2625296
• Monoisotopic Mass: 330.09397496
• SMILES: c1ccnc(c1)c1nc(on1)C1CCCN1.C(=O)(C(F)(F)F)O
• Canonical SMILES: C1CNC(C1)c1onc(n1)c1ccccn1.OC(=O)C(F)(F)F
• InChI: InChI=1S/C11H12N4O.C2HF3O2/c1-2-6-12-8(4-1)10-14-11(16-15-10)9-5-3-7-13-9;3-2(4,5)1(6)7/h1-2,4,6,9,13H,3,5,7H2;(H,6,7)
• InChIKey: QVQBNLJZOKAZTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(pyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]pyridine; trifluoroacetic acid
• IUPAC Traditional name: 2-[5-(pyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]pyridine; trifluoroacetic acid
• Synonyms: 2-(5-Pyrrolidin-2-yl-1,2,4-oxadiazol-3-yl)pyridine trifluoroacetate salt

Database IDs

• MDL Number: MFCD06739076
• PubChem SID: 162238565
• PubChem CID: 53398985

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2239722
• LogD (pH = 7.4): 0.51156384
• Log P: 1.5425181
• Molar Refractivity: 69.4176 cm^3
• Polarizability: 22.993576 Å^3
• Polar Surface Area: 63.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C13H13F3N4O3

DETAILS

Sigma Aldrich - CBR01072

Analysis Note
may contain up to 1.5 eq trifluoroacetate and/or 0.5 eq water
Other Notes
Please note that Sigma-Aldrich does not collect analytical data for AldrichCPR products and that all sales are final.All AldrichCPR products, and other building blocks or screening compounds that are part of this collection, are also available as custom packaged libraries - for more details about this service or for further information on this product, please contact us at AldrichCPR@sial.com.
Legal Information
Product of ChemBridge Corp.