| CAS Number | 1233219-43-6 |
| Catalog Number | AG000KC3(AGN-PC-0WD8GO) |
| Chemical Name | Cinchonan-9-ol, (8α,9R)-, (1R,4R,5R)-3-oxo-2-oxabicyclo[2.2.1]heptane-5-carboxylate (1:1) |
| IUPAC Name | (R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;(1R,4R,5R)-3-oxo-2-oxabicyclo[2.2.1]heptane-5-carboxylic acid |
| InChI | InChI=1S/C19H22N2O.C7H8O4/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17;8-6(9)4-1-3-2-5(4)7(10)11-3/h2-7,9,13-14,18-19,22H,1,8,10-12H2;3-5H,1-2H2,(H,8,9)/t13-,14-,18-,19+;3-,4-,5-/m01/s1 |
| InChI Key | BDVKLMPZTGFPDI-CRZCYLAWSA-N |
| MDL Number | MFCD29048622 |
| Molecular Formula | C26H30N2O5 |
| Molecular Weight | 450.5268 |
| SMILES | C=C[C@H]1C[N@](CC[C@H]1C2)[C@@H]2[C@H](O)C3=CC=NC4=CC=CC=C34.O=C([C@H]5[C@]6([H])C(O[C@](C6)([H])C5)=O)O |
| Synonyms | (1R,4R,5R)-3-oxo-2-oxabicyclo[2.2.1]heptane-5-carboxylic acid cinchonidine salt,
1233219-43-6,
CS-0053605,
|
| Complexity | 635 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 7 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 450.215g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 33 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 450.535g/mol |
| Monoisotopic Mass | 450.215g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 100A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
| Symbol: |  |
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Hazard Class
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\N
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Hazard statements
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H302-H315-H319-H335
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Packing Group
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\N
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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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\N
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Certificate of Analysis
Lot Number