| CAS Number | 151126-84-0 |
| Catalog Number | AG007X79(AGN-PC-00SFGV) |
| Chemical Name | CL 316243 disodium salt |
| IUPAC Name | disodium;5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate |
| InChI | InChI=1S/C20H20ClNO7.2Na/c1-11(22-10-15(23)13-3-2-4-14(21)9-13)7-12-5-6-16-17(8-12)29-20(28-16,18(24)25)19(26)27;;/h2-6,8-9,11,15,22-23H,7,10H2,1H3,(H,24,25)(H,26,27);;/q;2*+1/p-2 |
| InChI Key | FUZBPOHHSBDTJQ-UHFFFAOYSA-L |
| MDL Number | MFCD19053158 |
| Molecular Formula | C20H18ClNNaO7 |
| Molecular Weight | 442.8022 |
| SMILES | CC(Cc1ccc2c(c1)OC(O2)(C(=O)[O-])C(=O)[O-])NCC(c1cccc(c1)Cl)O.[Na+] |
| Synonyms | CL 316243 disodium salt,
CL316243 Disodium Salt,
151126-84-0,
SCHEMBL5536737,
CTK8H0422,
FUZBPOHHSBDTJQ-UHFFFAOYSA-L,
RT-012060,
J-008781,
5-{2-[2-(3-chlorophenyl)-2-hydroxyethylamino]-propyl}-benzo[1,3]dioxole-2,2-dicarboxylic acid disodium salt,
138908-40-4,
|
| Complexity | 578 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 3 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 465.057g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 31 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 465.794g/mol |
| Monoisotopic Mass | 465.057g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 131A^2 |
| Undefined Atom Stereocenter Count | 2 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number