| CAS Number | 113162-02-0 |
| Catalog Number | AG003QYT(AGN-PC-0P4HT5) |
| Chemical Name | Hydroquinidine 4-chlorobenzoate |
| IUPAC Name | [(S)-[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-chlorobenzoate |
| InChI | InChI=1S/C27H29ClN2O3/c1-3-17-16-30-13-11-19(17)14-25(30)26(33-27(31)18-4-6-20(28)7-5-18)22-10-12-29-24-9-8-21(32-2)15-23(22)24/h4-10,12,15,17,19,25-26H,3,11,13-14,16H2,1-2H3/t17-,19+,25-,26+/m1/s1 |
| InChI Key | TXVNNFDXQZFMBQ-XHYUFEOFSA-N |
| MDL Number | MFCD00151148 |
| Molecular Formula | C27H29ClN2O3 |
| Molecular Weight | 464.9838 |
| SMILES | [C@@H](OC(=O)C1=CC=C(Cl)C=C1)([C@@]2([N@@]3C[C@H](CC)[C@](C2)(CC3)[H])[H])C=4C5=C(C=CC(OC)=C5)N=CC4 |
| Synonyms | Hydroquinidine 4-chlorobenzoate,
Dihydroquinidine 4-chlorobenzoate,
113162-02-0,
O-(4-Chlorobenzoyl)hydroquinidine,
Dihydroquindine 4-chlorobenzoate,
DTXSID90583559,
PUBCHEM_16212138,
TXVNNFDXQZFMBQ-XHYUFEOFSA-N,
ZINC25782884,
Hydroquinidine 4-chlorobenzoate, 98%,
J-002905,
(S)-((2R,4S,5S)-5-ethylquinuclidin-2-yl)(6-methoxyquinolin-4-yl)methyl 4-chlorobenzoate,
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| Complexity | 670 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 4 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 464.187g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 33 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 464.99g/mol |
| Monoisotopic Mass | 464.187g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 51.7A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 5.9 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number