| CAS Number | 253430-48-7 |
| Catalog Number | AG003O69(AGN-PC-0R15JY) |
| Chemical Name | beta-Isocupreidine |
| IUPAC Name | 4-[(3R,5S,6S,8S)-3-ethyl-4-oxa-1-azatricyclo[4.4.0.03,8]decan-5-yl]quinolin-6-ol |
| InChI | InChI=1S/C19H22N2O2/c1-2-19-11-21-8-6-12(19)9-17(21)18(23-19)14-5-7-20-16-4-3-13(22)10-15(14)16/h3-5,7,10,12,17-18,22H,2,6,8-9,11H2,1H3/t12-,17-,18-,19-/m0/s1 |
| InChI Key | ULTQUFCPWDEOND-TUCQFJRYSA-N |
| MDL Number | MFCD11975433 |
| Molecular Formula | C19H22N2O2 |
| Molecular Weight | 310.3902 |
| SMILES | OC1=CC=C2N=CC=C([C@@H]3O[C@@]4(CC)CN5CC[C@@]4([H])CC35)C2=C1 |
| Synonyms | alpha-isocupreidine,
beta-ICD compound,
beta-isocupreidine,
beta-Isocupreidine,
253430-48-7,
ZINC100737568,
SC-94246,
J-015945,
|A-Isocupreidine,
ACN-057472,
|
| Complexity | 472 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 4 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 310.168g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 310.397g/mol |
| Monoisotopic Mass | 310.168g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 45.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.7 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number