≥98% 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.
| Canonical Smiles | C1CN(CCC2=C1N=C(S2)N)CC3=CC=C(C=C3)Cl.Cl.Cl |
|---|---|
| IUPAC Name | 6-[(4-chlorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine;dihydrochloride |
| InChIKey | GJPGAKKPKZEVGZ-UHFFFAOYSA-N |
| INCHI | 1S/C14H16ClN3S.2ClH/c15-11-3-1-10(2-4-11)9-18-7-5-12-13(6-8-18)19-14(16)17-12;;/h1-4H,5-9H2,(H2,16,17);2*1H |
| Isomeric SMILES | C1CN(CCC2=C1N=C(S2)N)CC3=CC=C(C=C3)Cl.Cl.Cl |
| Alternate CAS | 36085-44-6,83718-64-3 (Parent) |
| PubChem CID | 215696 |
| MeSH Entry Terms | 2-amino-6-(p-chlorobenzyl)-4H-5,6,7,8-tetrahydrothiazolo (5,4-d)azepine;B HT-958;B-HT 958;B-HT 958 dihydrochloride |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Phenylmethylamines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylmethylamines |
| Alternative Parents | Benzylamines Chlorobenzenes Azepines Aralkylamines Aryl chlorides 2-amino-1,3-thiazoles Heteroaromatic compounds Trialkylamines Azacyclic compounds Primary amines Organopnictogen compounds Organochlorides Hydrochlorides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Benzylamine - Phenylmethylamine - Azepine - Aralkylamine - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - 1,3-thiazol-2-amine - Heteroaromatic compound - Azole - Thiazole - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organoheterocyclic compound - Amine - Organohalogen compound - Organochloride - Organonitrogen compound - Primary amine - Hydrochloride - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine. |
| External Descriptors | Not available |
| Molecular Weight | 366.700 g/mol |
|---|---|
| XLogP3 | |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 2 |
| Exact Mass | 365.029 Da |
| Monoisotopic Mass | 365.029 Da |
| Topological Polar Surface Area | 70.400 Ų |
| Heavy Atom Count | 21 |
| Formal Charge | 0 |
| Complexity | 296.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| 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 | 3 |
