| CAS Number | 1478364-68-9 |
| Catalog Number | AG00ATF3 |
| Chemical Name | PXS 4728A |
| IUPAC Name | 4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-tert-butylbenzamide;hydrochloride |
| InChI | InChI=1S/C15H21FN2O2.ClH/c1-15(2,3)18-14(19)12-4-6-13(7-5-12)20-10-11(8-16)9-17;/h4-8H,9-10,17H2,1-3H3,(H,18,19);1H/b11-8+; |
| InChI Key | AEMZEDNMNLIDSL-YGCVIUNWSA-N |
| MDL Number | MFCD19237709 |
| Molecular Formula | C15H22ClFN2O2 |
| Molecular Weight | 316.7988 |
| SMILES | C(=O)(NC(C)(C)C)c1ccc(cc1)OC/C(=C/F)/CN.Cl |
| UNII | 6W2049SJPH |
| Synonyms | PXS-4728A,
UNII-6W2049SJPH,
6W2049SJPH,
PXS 4728A,
1478364-68-9,
PXS-4728A,
1478364-40-7,
PXS 4728 HCl,
CHEMBL3897599,
SCHEMBL16766775,
Benzamide, 4-(((2E)-2-(aminomethyl)-3-fluoro-2-propen-1-yl)oxy)-N-(1,1-dimethylethyl)-, hydrochloride (1:1),
(E)-4-(2-(aminomethyl)-3-fluoroallyloxy)-N-tert-butylbenzamide hydrochloride,
UNII-MFI2XG2PVK,
PXS-4728,
Benzamide, 4-(((2E)-2-(aminomethyl)-3-fluoro-2-propen-1-yl)oxy)-N-(1,1-dimethylethyl)-,
|
| Complexity | 342 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Exact Mass | 316.135g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 316.801g/mol |
| Monoisotopic Mass | 316.135g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 64.4A^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