| CAS Number | 1448754-43-5 |
| Catalog Number | AG001K9P(AGN-PC-0WQUB6) |
| Chemical Name | 1,4-Benzoxazepin-5(2H)-one, 3,4-dihydro-4-(2-pyrimidinylmethyl)-7-[4-(trifluoromethoxy)phenyl]-, hydrochloride (1:1) |
| IUPAC Name | 4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;hydrochloride |
| InChI | InChI=1S/C21H16F3N3O3.ClH/c22-21(23,24)30-16-5-2-14(3-6-16)15-4-7-18-17(12-15)20(28)27(10-11-29-18)13-19-25-8-1-9-26-19;/h1-9,12H,10-11,13H2;1H |
| InChI Key | ZRYHNOXHGYUHFF-UHFFFAOYSA-N |
| MDL Number | MFCD30377215 |
| Molecular Formula | C21H17ClF3N3O3 |
| Molecular Weight | 451.8262 |
| SMILES | Cl.N1=C(N=CC=C1)CN1CCOC2=C(C1=O)C=C(C=C2)C2=CC=C(C=C2)OC(F)(F)F |
| UNII | 4R1JP3Q4HI |
| Synonyms | Eleclazine hydrochloride,
Eleclazine (hydrochloride),
UNII-4R1JP3Q4HI,
1448754-43-5,
4R1JP3Q4HI,
1,4-Benzoxazepin-5(2H)-one, 3,4-dihydro-4-(2-pyrimidinylmethyl)-7-(4-(trifluoromethoxy)phenyl)-, hydrochloride (1:1),
1,4-Benzoxazepin-5(2H)-one, 3,4-dihydro-4-(2-pyrimidinylmethyl)-7-[4-(trifluoromethoxy)phenyl]-, hydrochloride (1:1),
SCHEMBL16989336,
HY-16738A,
AKOS032945010,
CS-5828,
GS-6615 hydrochloride; Eleclazine HCl,
GS-6615,
|
| Complexity | 578 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 451.091g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 31 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 451.83g/mol |
| Monoisotopic Mass | 451.091g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 64.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
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Hazard Class
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Hazard statements
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H302-H315-H319-H335
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Packing Group
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Precautionary statements
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P261-P280-P301+P312-P302+P352-P305+P351+P338
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UN Code
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Certificate of Analysis
Lot Number