| CAS Number | 148618-32-0 |
| Catalog Number | AG001L3K(AGN-PC-0Q244H) |
| Chemical Name | AD-mix-β |
| IUPAC Name | 4-[(S)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-1-[(R)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]phthalazine |
| InChI | InChI=1S/C48H54N6O4/c1-5-29-27-53-21-17-31(29)23-43(53)45(35-15-19-49-41-13-11-33(55-3)25-39(35)41)57-47-37-9-7-8-10-38(37)48(52-51-47)58-46(44-24-32-18-22-54(44)28-30(32)6-2)36-16-20-50-42-14-12-34(56-4)26-40(36)42/h7-16,19-20,25-26,29-32,43-46H,5-6,17-18,21-24,27-28H2,1-4H3/t29-,30-,31-,32+,43+,44-,45+,46-/m0/s1 |
| InChI Key | YUCBLVFHJWOYDN-SOBQURILSA-N |
| MDL Number | MFCD00198107 |
| Molecular Formula | C48H54N6O4 |
| Molecular Weight | 778.9802 |
| SMILES | [H][C@@]12C[C@]([N@](C[C@@H]2CC)CC1)([H])[C@@H](OC3=NN=C(O[C@@H](C4=CC=NC5=CC=C(C=C45)OC)[C@@]6([H])C[C@@]7([H])[C@@H](CC)C[N@@]6CC7)C8=C3C=CC=C8)C9=CC=NC%10=CC=C(OC)C=C%109 |
| Synonyms | Hydroquinidine 1,4-phthalazinediyl ether mixture,
148618-32-0,
140853-10-7,
AKOS015903979,
ZINC150347424,
I14-18210,
YUCBLVFHJWOYDN-SOBQURILSA-N,
Hydroquinidine 1,4-phthalazinediyl ether,
1217464-63-5,
|
| Complexity | 1250 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 8 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 778.421g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 58 |
| Hydrogen Bond Acceptor Count | 10 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 778.998g/mol |
| Monoisotopic Mass | 778.421g/mol |
| Rotatable Bond Count | 12 |
| Topological Polar Surface Area | 95A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 8.8 |
GHS Hazard and Precautionary Statements
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Hazard Class
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Hazard statements
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H302
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Packing Group
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Precautionary statements
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P280-P305+P351+P338
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UN Code
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Certificate of Analysis
Lot Number