2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethan-1-amine; trifluoroacetic acid

• ChemBase ID: 38143
• Molecular Formular: C11H11F3N4O3
• Molecular Mass: 304.2252496
• Monoisotopic Mass: 304.07832489
• SMILES: o1c(CCN)nc(n1)c1cccnc1.O=C(O)C(F)(F)F
• Canonical SMILES: OC(=O)C(F)(F)F.NCCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C9H10N4O.C2HF3O2/c10-4-3-8-12-9(13-14-8)7-2-1-5-11-6-7;3-2(4,5)1(6)7/h1-2,5-6H,3-4,10H2;(H,6,7)
• InChIKey: MTBZMBJODDSYIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethan-1-amine; trifluoroacetic acid
• IUPAC Traditional name: 2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethanamine; trifluoroacetic acid
• Synonyms: [2-(3-Pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl]-amine trifluoroacetate; 2-(3-Pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethanamine trifluoroacetate salt

Database IDs

• MDL Number: MFCD12028447
• PubChem SID: 161001450
• PubChem CID: 46737065

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6847632
• LogD (pH = 7.4): -1.3597536
• Log P: 0.40449932
• Molar Refractivity: 62.4281 cm^3
• Polarizability: 19.95539 Å^3
• Polar Surface Area: 77.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C11H11F3N4O3

DETAILS

Sigma Aldrich - CBR01075

Other Notes
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Legal Information
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