| CAS Number | 1185033-39-9 |
| Catalog Number | AG0090M4(AGN-PC-0WB6GP) |
| Chemical Name | 2-(1,4-diazepan-1-yl)-1,3-benzothiazole trifluoroacetate |
| IUPAC Name | 2-(1,4-diazepan-1-yl)-1,3-benzothiazole;2,2,2-trifluoroacetic acid |
| InChI | InChI=1S/C12H15N3S.C2HF3O2/c1-2-5-11-10(4-1)14-12(16-11)15-8-3-6-13-7-9-15;3-2(4,5)1(6)7/h1-2,4-5,13H,3,6-9H2;(H,6,7) |
| InChI Key | OVHPAXOQKSKRPR-UHFFFAOYSA-N |
| MDL Number | MFCD12026774 |
| Molecular Formula | C14H16F3N3O2S |
| Molecular Weight | 347.3559 |
| SMILES | C1(N2CCNCCC2)SC2=C(N=1)C=CC=C2.C(F)(F)(F)C(O)=O |
| Synonyms | 1185033-39-9,
2-(1,4-Diazepan-1-yl)-1,3-benzothiazoletrifluoroacetic acid salt,
2-(1,4-diazepan-1-yl)-1,3-benzothiazole trifluoroacetate,
2-(1,4-Diazepan-1-yl)benzo[d]thiazole 2,2,2-trifluoroacetate,
CTK8F3499,
ZX-CM001883,
MFCD12026774,
AKOS022180177,
MCULE-4848177351,
2-(1,4-diazepan-1-yl)-1,3-benzothiazole; trifluoroacetic acid,
N/A,
|
| Complexity | 320 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 347.092g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| Hydrogen Bond Acceptor Count | 9 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 347.356g/mol |
| Monoisotopic Mass | 347.092g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 93.7A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number