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

• ChemBase ID: 144288
• Molecular Formular: C10H9F3N4O3
• Molecular Mass: 290.1986696
• Monoisotopic Mass: 290.06267483
• SMILES: c1cc(cnc1)c1nc(on1)CN.C(=O)(C(F)(F)F)O
• Canonical SMILES: OC(=O)C(F)(F)F.NCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C8H8N4O.C2HF3O2/c9-4-7-11-8(12-13-7)6-2-1-3-10-5-6;3-2(4,5)1(6)7/h1-3,5H,4,9H2;(H,6,7)
• InChIKey: KHDQKQUFIFSFFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13193933
• PubChem SID: 162238503
• PubChem CID: 53398987

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.401427
• LogD (pH = 7.4): 0.0341291
• Log P: 0.21371897
• Molar Refractivity: 57.7287 cm^3
• Polarizability: 18.194786 Å^3
• Polar Surface Area: 77.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C10H9F3N4O3

DETAILS

Sigma Aldrich - CBR01074

Analysis Note
may contain up to 1.5 eq trifluoroacetate
Other Notes
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Legal Information
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