| CAS Number | 1706522-79-3 |
| Catalog Number | AG01E2PZ(AGN-PC-0WH473) |
| Chemical Name | (2R)-1-[[4-[[3-Methyl-5-[(phenylsulfonyl)methyl]phenoxy]methyl]phenyl]methyl]-2-pyrrolidinemethanolHydrochloride |
| IUPAC Name | [(2R)-1-[[4-[[3-(benzenesulfonylmethyl)-5-methylphenoxy]methyl]phenyl]methyl]pyrrolidin-2-yl]methanol;hydrochloride |
| InChI | InChI=1S/C27H31NO4S.ClH/c1-21-14-24(20-33(30,31)27-7-3-2-4-8-27)16-26(15-21)32-19-23-11-9-22(10-12-23)17-28-13-5-6-25(28)18-29;/h2-4,7-12,14-16,25,29H,5-6,13,17-20H2,1H3;1H/t25-;/m1./s1 |
| InChI Key | WNKWAZFYPZMDGJ-VQIWEWKSSA-N |
| MDL Number | MFCD28411614 |
| Molecular Formula | C27H32ClNO4S |
| Molecular Weight | 502.0653 |
| SMILES | OC[C@@H]1N(CC2=CC=C(COC3=CC(CS(=O)(C4=CC=CC=C4)=O)=CC(C)=C3)C=C2)CCC1.[H]Cl |
| Synonyms | 1706522-79-3,
PF 543 hydrochloride,
PF 543 HCl,
BCP26198,
AKOS027447350,
PF-543 hydrochloride, >=98% (HPLC),
(2R)-1-[[(4-[[3-Methyl-5-[(phenylsulfonyl)methyl]phenoxy]methyl]phenyl]methyl]-2-pyrrolidinemethanol hydrochloride,
(2R)-1-[[4-[[3-Methyl-5-[(phenylsulfonyl)methyl]phenoxy]methyl]phenyl]methyl]-2-pyrrolidinemethanolHydrochloride,
|
| Complexity | 679 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 501.174g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 34 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 502.066g/mol |
| Monoisotopic Mass | 501.174g/mol |
| Rotatable Bond Count | 9 |
| Topological Polar Surface Area | 75.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number