| CAS Number | 1256345-56-8 |
| Catalog Number | AG000O09(AGN-PC-0WA73Q) |
| Chemical Name | 2-Propylthio-5-trifluoromethylpyridine-3-boronic acid |
| IUPAC Name | [2-propylsulfanyl-5-(trifluoromethyl)pyridin-3-yl]boronic acid |
| InChI | InChI=1S/C9H11BF3NO2S/c1-2-3-17-8-7(10(15)16)4-6(5-14-8)9(11,12)13/h4-5,15-16H,2-3H2,1H3 |
| InChI Key | HODNOVPEGNYLMV-UHFFFAOYSA-N |
| MDL Number | MFCD16660276 |
| Molecular Formula | C9H11BF3NO2S |
| Molecular Weight | 265.0603 |
| SMILES | CCCSc1ncc(cc1B(O)O)C(F)(F)F |
| Synonyms | 1256345-56-8,
2-Propylthio-5-trifluoromethylpyridine-3-boronic acid,
(2-(Propylthio)-5-(trifluoromethyl)pyridin-3-yl)boronic acid,
ACMC-209ava,
CTK4B4476,
DTXSID30681528,
ANW-18356,
AKOS015839541,
ZINC169933836,
PC412540,
TR-035134,
X1806,
B-2831,
I02-3350,
2-(propylthio)-5-(trifluoromethyl)pyridine-3-boronic acid,
[2-(Propylsulfanyl)-5-(trifluoromethyl)pyridin-3-yl]boronic acid,
Boronic acid, B-[2-(propylthio)-5-(trifluoromethyl)-3-pyridinyl]-,
C9H11BF3NO2S,
HODNOVPEGNYLMV-UHFFFAOYSA-N,
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| Complexity | 243 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 265.056g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 265.057g/mol |
| Monoisotopic Mass | 265.056g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 78.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number