| CAS Number | 1420780-21-7 |
| Catalog Number | AG009X2P(AGN-PC-0WAE9L) |
| Chemical Name | N-(4-Bromobenzyl)-N-tosyl-D-alaninol |
| IUPAC Name | N-[(4-bromophenyl)methyl]-N-[(2R)-1-hydroxypropan-2-yl]-4-methylbenzenesulfonamide |
| InChI | InChI=1S/C17H20BrNO3S/c1-13-3-9-17(10-4-13)23(21,22)19(14(2)12-20)11-15-5-7-16(18)8-6-15/h3-10,14,20H,11-12H2,1-2H3/t14-/m1/s1 |
| InChI Key | HYEXJIIGEVMPAZ-CQSZACIVSA-N |
| MDL Number | MFCD22689117 |
| Molecular Formula | C17H20BrNO3S |
| Molecular Weight | 398.3146 |
| SMILES | OC[C@H](N(S(=O)(=O)c1ccc(cc1)C)Cc1ccc(cc1)Br)C |
| Synonyms | N-(4-Bromobenzyl)-N-tosyl-D-alaninol,
1420780-21-7,
KM4065,
ZINC95218075,
V3136,
(R)-N-(4-BROMOBENZYL)-N-(1-HYDROXYPROPAN-2-YL)-4-METHYLBENZENESULFONAMIDE,
C17H20BrNO3S,
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| Complexity | 449 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 397.035g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 398.315g/mol |
| Monoisotopic Mass | 397.035g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 66A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.4 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number