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

• ChemBase ID: 16970
• Molecular Formular: C11H11F3N4O3
• Molecular Mass: 304.2252496
• Monoisotopic Mass: 304.07832489
• SMILES: c1(c2cccnc2)nc(on1)C(C)N.O=C(O)C(F)(F)F
• Canonical SMILES: OC(=O)C(F)(F)F.CC(c1onc(n1)c1cccnc1)N
• InChI: InChI=1S/C9H10N4O.C2HF3O2/c1-6(10)9-12-8(13-14-9)7-3-2-4-11-5-7;3-2(4,5)1(6)7/h2-6H,10H2,1H3;(H,6,7)
• InChIKey: KVTYFYILFBIUOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 876710-85-9
• MDL Number: MFCD13193931
• PubChem SID: 160980277
• PubChem CID: 53398983

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0973263
• LogD (pH = 7.4): 0.46551505
• Log P: 0.7382148
• Molar Refractivity: 62.2226 cm^3
• Polarizability: 20.03224 Å^3
• Polar Surface Area: 77.83 Å^2
• Rotatable Bonds: 3
• 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 - CBR01070

Other Notes
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Legal Information
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