| CAS Number | 609806-39-5 |
| Catalog Number | AG00EF7Y(AGN-PC-05J3FP) |
| Chemical Name | 2-Hydroxymethyl Loratadine |
| IUPAC Name | ethyl 4-[13-chloro-5-(hydroxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene]piperidine-1-carboxylate |
| InChI | InChI=1S/C23H25ClN2O3/c1-2-29-23(28)26-11-9-15(10-12-26)21-20-8-6-18(24)13-17(20)4-3-16-5-7-19(14-27)25-22(16)21/h5-8,13,27H,2-4,9-12,14H2,1H3 |
| InChI Key | XTEULJRKHVVHLA-UHFFFAOYSA-N |
| MDL Number | MFCD09952223 |
| Molecular Formula | C23H25ClN2O3 |
| Molecular Weight | 412.9092 |
| SMILES | CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc4ccc(CO)nc24)CC1 |
| Synonyms | 2-Hydroxymethyl Loratadine,
609806-39-5,
CHEMBL3357026,
CTK8E8118,
DTXSID40652608,
BDBM50031278,
ZINC22060836,
AKOS030255734,
RT-007840,
FT-0669794,
4-[8-Chloro-5,6-dihydro-2-(hydroxymethyl)-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene]-1-piperidinecarboxylic Acid Ethyl Ester,
Ethyl 4-[8-chloro-2-(hydroxymethyl)-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene]piperidine-1-carboxylate,
2-HydroxymethylLoratadine,
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| Complexity | 615 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 412.155g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 29 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 412.914g/mol |
| Monoisotopic Mass | 412.155g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 62.7A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.3 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number