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N-Benzyl-1,3-benzothiazol-2-amine - ≥97% , CAS No.21816-82-0
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GRADE & PURITY ≥97%
Storage
Room temperature
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Why this grade
≥97% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Storage & shipping
Room temperature Ships Check lot-specific COA for exact specifications.
Quality documents
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Literature proof
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
Specifications
Specifications & Purity
≥97%
Storage
Room temperature
Purity
≥97%
Names and Identifiers
| Canonical Smiles | C1=CC=C(C=C1)CNC2=NC3=CC=CC=C3S2 |
|---|---|
| IUPAC Name | N-benzyl-1,3-benzothiazol-2-amine |
| InChIKey | WCTMSMWBZPBBIF-UHFFFAOYSA-N |
| INCHI | 1S/C14H12N2S/c1-2-6-11(7-3-1)10-15-14-16-12-8-4-5-9-13(12)17-14/h1-9H,10H2,(H,15,16) |
| Isomeric SMILES | C1=CC=C(C=C1)CNC2=NC3=CC=CC=C3S2 |
| PubChem CID | 617555 |
Documentation
📋 Safety Data Sheet (SDS)
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →✅ Certificate of Analysis (COA)
Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →🔬 Specification Sheet
Full quality attributes and acceptance criteria for this grade.
View spec sheet →Advanced Data
Taxonomic Classification
Taxonomy Tree
- Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
- Class Benzothiazoles
- Superclass Organoheterocyclic compounds
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Benzothiazoles |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzothiazoles |
| Alternative Parents | Benzylamines Secondary alkylarylamines 2-amino-1,3-thiazoles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | 1,3-benzothiazole - Benzylamine - Secondary aliphatic/aromatic amine - Monocyclic benzene moiety - 1,3-thiazol-2-amine - Benzenoid - Azole - Heteroaromatic compound - Thiazole - Azacycle - Secondary amine - Amine - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Organonitrogen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom). |
| External Descriptors | Not available |
3D Structure
Interactive Chemical Structure Model
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Chemical and Physical Properties
| Molecular Weight | 240.330 g/mol |
|---|---|
| XLogP3 | 4.200 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Exact Mass | 240.072 Da |
| Monoisotopic Mass | 240.072 Da |
| Topological Polar Surface Area | 53.200 Ų |
| Heavy Atom Count | 17 |
| Formal Charge | 0 |
| Complexity | 240.000 |
| 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 | 1 |
Solution Calculators
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