≥97% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships Normal Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
Store at Room Temperature. The product can be stored for up to 12 months.
| Canonical Smiles | CC(=O)OC1C(SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC.Cl |
|---|---|
| IUPAC Name | [(2R,3R)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate;hydrochloride |
| InChIKey | HDRXZJPWHTXQRI-JUDYQFGCSA-N |
| INCHI | 1S/C22H26N2O4S.ClH/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3;/h5-12,20-21H,13-14H2,1-4H3;1H/t20-,21+;/m0./s1 |
| Isomeric SMILES | CC(=O)O[C@H]1[C@H](SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC.Cl |
| Molecular Weight | 414.523646 |
| Reaxy-Rn | 6889420 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6889420&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Benzothiazepines |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzothiazepines |
| Alternative Parents | Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Alkylarylthioethers Tertiary carboxylic acid amides Trialkylamines Lactams Amino acids and derivatives Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Hydrochlorides Organic oxides Organopnictogen compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Benzothiazepine - Anisole - Phenol ether - Methoxybenzene - Aryl thioether - Phenoxy compound - Alkyl aryl ether - Alkylarylthioether - Monocyclic benzene moiety - Benzenoid - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Tertiary aliphatic amine - Carboxylic acid ester - Tertiary amine - Lactam - Azacycle - Carboxylic acid derivative - Thioether - Ether - Monocarboxylic acid or derivatives - Organic oxygen compound - Hydrocarbon derivative - Hydrochloride - Carbonyl group - Organic nitrogen compound - Organopnictogen compound - Amine - Organic oxide - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzothiazepines. These are organic compounds containing a benzene fused to a thiazepine ring (a seven-membered ring with a nitrogen atom and a sulfur atom replacing two carbon atoms). |
| External Descriptors | hydrochloride |
| Solubility | Soluble in water to 100 mM |
|---|---|
| Molecular Weight | 451.000 g/mol |
| XLogP3 | |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 7 |
| Exact Mass | 450.138 Da |
| Monoisotopic Mass | 450.138 Da |
| Topological Polar Surface Area | 84.400 Ų |
| Heavy Atom Count | 30 |
| Formal Charge | 0 |
| Complexity | 565.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 2 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 2 |
