trifluoroacetic acid ethyl 5-(aminomethyl)-1,3,4-oxadiazole-2-carboxylate

• ChemBase ID: 64886
• Molecular Formular: C8H10F3N3O5
• Molecular Mass: 285.1773096
• Monoisotopic Mass: 285.0572551
• SMILES: o1c(nnc1CN)C(=O)OCC.OC(=O)C(F)(F)F
• Canonical SMILES: OC(=O)C(F)(F)F.CCOC(=O)c1nnc(o1)CN
• InChI: InChI=1S/C6H9N3O3.C2HF3O2/c1-2-11-6(10)5-9-8-4(3-7)12-5;3-2(4,5)1(6)7/h2-3,7H2,1H3;(H,6,7)
• InChIKey: DWNHEOATMIJKLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trifluoroacetic acid ethyl 5-(aminomethyl)-1,3,4-oxadiazole-2-carboxylate
• IUPAC Traditional name: trifluoroacetic acid ethyl 5-(aminomethyl)-1,3,4-oxadiazole-2-carboxylate
• Synonyms: Ethyl 5-(aminomethyl)-1,3,4-oxadiazol-2-carboxylate trifluoroacetic acid; Ethyl 5-(aminomethyl)-1,3,4-oxadiazole-2-carboxylate 2,2,2-trifluoroacetate

Database IDs

• CAS Number: 751479-66-0
• MDL Number: MFCD11109486
• PubChem SID: 162030625
• PubChem CID: 46856489

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6983495
• LogD (pH = 7.4): -1.2829314
• Log P: -1.3085498
• Molar Refractivity: 41.0351 cm^3
• Polarizability: 15.244656 Å^3
• Polar Surface Area: 91.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%