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1245807-94-6 | 1,3,4-Oxadiazole-2-carboxylic acid, 5-(aminomethyl)-, ethyl ester, 2,2,2-trifluoroacetate (1:1)
CAS No: 1245807-94-6 Catalog No: AG000MFH MDL No:MFCD11109486
Product Description
Catalog Number:
AG000MFH
Chemical Name:
1,3,4-Oxadiazole-2-carboxylic acid, 5-(aminomethyl)-, ethyl ester, 2,2,2-trifluoroacetate (1:1)
CAS Number:
1245807-94-6
Molecular Formula:
C8H10F3N3O5
Molecular Weight:
285.1773
MDL Number:
MFCD11109486
IUPAC Name:
ethyl 5-(aminomethyl)-1,3,4-oxadiazole-2-carboxylate;2,2,2-trifluoroacetic acid
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)
InChI Key:
DWNHEOATMIJKLV-UHFFFAOYSA-N
SMILES:
OC(=O)C(F)(F)F.CCOC(=O)c1nnc(o1)CN
Properties
Complexity:
248
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
285.057g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
285.179g/mol
Monoisotopic Mass:
285.057g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
129A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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