| CAS Number | 2068137-92-6 |
| Catalog Number | AG002IPI(AGN-PC-0WNGOX) |
| Chemical Name | 3,6-Diazabicyclo[3.2.0]heptane, 3-methyl-, (1S,5S)-, 2,2,2-trifluoroacetate (1:2) |
| IUPAC Name | (1S,5R)-3-methyl-3,6-diazabicyclo[3.2.0]heptane;2,2,2-trifluoroacetic acid |
| InChI | InChI=1S/C6H12N2.2C2HF3O2/c1-8-3-5-2-7-6(5)4-8;2*3-2(4,5)1(6)7/h5-7H,2-4H2,1H3;2*(H,6,7)/t5-,6-;;/m0../s1 |
| InChI Key | CRGCMZWRDOZTIB-USPAICOZSA-N |
| MDL Number | MFCD30471590 |
| Molecular Formula | C10H14F6N2O4 |
| Molecular Weight | 340.2196 |
| SMILES | OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.[H][C@@]12CN[C@]1([H])CN(C)C2 |
| Synonyms | 2068137-92-6,
(1S,5S)-3-methyl-3,6-diazabicyclo[3.2.0]heptane; bis(trifluoroacetic acid),
KS-0000043F,
|
| Complexity | 186 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 3 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 340.086g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Hydrogen Bond Acceptor Count | 12 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 340.222g/mol |
| Monoisotopic Mass | 340.086g/mol |
| Rotatable Bond Count | 0 |
| Topological Polar Surface Area | 89.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
| Symbol: | |
|
Hazard statements
|
|
|
Precautionary statements
|
|
Certificate of Analysis
Lot Number