2,6-Diamino-4,5,6,7-tetrahydrobenzothiazole - ≥98% , CAS No.104617-49-4

CAS: 104617-49-4 Cat. No.: D188984 Molecular Weight: 169.25 EC Number: 600-587-9

GRADE & PURITY ≥98%

Synonyms

SY020516 | 4,5,6,7-tetrahydro-2,6-benzothiazole diamine | J-500030 | SY021991 | FT-0602641 | J-502460 | AC-5319 | (s)-4,5,6,7-tetrahydro-2,6-benzothiazolediamine | AS-12934 | 2,6-Diamino-4,5,6,7-tetrahydrobenzothiazole | 2,6-diamino-4,5,6,7-tetrahydro-ben

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

SY020516 | 4, 5, 6, 7-tetrahydro-2, 6-benzothiazole diamine | J-500030 | SY021991 | FT-0602641 | J-502460 | AC-5319 | (s)-4, 5, 6, 7-tetrahydro-2, 6-benzothiazolediamine | AS-12934 | 2, 6-Diamino-4, 5, 6, 7-tetrahydrobenzothiazole | 2, 6-diamino-4, 5, 6, 7-tetrahydro-ben

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504765397
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504765397
• Canonical Smiles: C1CC2=C(CC1N)SC(=N2)N
• IUPAC Name: 4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
• InChIKey: DRRYZHHKWSHHFT-UHFFFAOYSA-N
• INCHI: 1S/C7H11N3S/c8-4-1-2-5-6(3-4)11-7(9)10-5/h4H,1-3,8H2,(H2,9,10)
• Isomeric SMILES: C1CC2=C(CC1N)SC(=N2)N
• Alternate CAS: 104617-49-4,106006-83-1
• Molecular Weight: 169.25
• Reaxy-Rn: 6477894
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6477894&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Amines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Not available
• Direct Parent: Aralkylamines
• Alternative Parents: 2-amino-1,3-thiazoles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aralkylamine - 1,3-thiazol-2-amine - Heteroaromatic compound - Thiazole - Azole - Azacycle - Organoheterocyclic compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Primary aliphatic amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 169.250 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 169.067 Da
• Monoisotopic Mass: 169.067 Da
• Topological Polar Surface Area: 93.200 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 153.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Jie Gao, Yanfeng Liu, Bo Jiang, Wenmin Cao, Yansheng Kan, Wei Chen, Meng Ding, Guiyang Zhang, Bowen Zhang, Kai Xi, Xudong Jia, Xiaozhi Zhao, Hongqian Guo.  (2020)  Phenylenediamine-Based Carbon Nanodots Alleviate Acute Kidney Injury via Preferential Renal Accumulation and Antioxidant Capacity.  ACS Applied Materials & Interfaces,      [PMID:32571010] [10.1021/acsami.0c05041]