2-Chloro-4,6-diamino-1,3,5-triazine - ≥95% , CAS No.3397-62-4

CAS: 3397-62-4 Cat. No.: C106499 Molecular Weight: 145.55 Beilstein Registry Number: 124340 EC Number: 222-260-6

GRADE & PURITY ≥95%

Synonyms

NCGC00163870-04 | NCGC00255005-01 | 6-chloro-[1,3,5]triazine-2,4-diamine | Desethyldesisopropylatrazine | Desethyl-desisopropyl-Atrazine | DTXSID1037806 | SB73697 | 2-Chloro-4,6-diamino-1,3,5-triazine | 6-Chloro-1,3,5-triazine-2,4-diamine | 2-Chloro-4,6-d

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

NCGC00163870-04 | NCGC00255005-01 | 6-chloro-[1, 3, 5]triazine-2, 4-diamine | Desethyldesisopropylatrazine | Desethyl-desisopropyl-Atrazine | DTXSID1037806 | SB73697 | 2-Chloro-4, 6-diamino-1, 3, 5-triazine | 6-Chloro-1, 3, 5-triazine-2, 4-diamine | 2-Chloro-4, 6-d

Specifications & Purity

≥95%

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

≥95%

Names and Identifiers

• Pubchem Sid: 504752911
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504752911
• Canonical Smiles: C1(=NC(=NC(=N1)Cl)N)N
• IUPAC Name: 6-chloro-1,3,5-triazine-2,4-diamine
• InChIKey: FVFVNNKYKYZTJU-UHFFFAOYSA-N
• INCHI: 1S/C3H4ClN5/c4-1-7-2(5)9-3(6)8-1/h(H4,5,6,7,8,9)
• Isomeric SMILES: C1(=NC(=NC(=N1)Cl)N)N
• WGK Germany: 3
• Molecular Weight: 145.55
• Beilstein: 124340
• Reaxy-Rn: 124340
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=124340&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Triazines
      • Subclass 1,3,5-triazines
        • Level5 Halo-S-triazines
          • Level6 Chloro-s-triazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Triazines
• Subclass: 1,3,5-triazines
• Intermediate Tree Nodes: Halo-S-triazines
• Direct Parent: Chloro-s-triazines
• Alternative Parents: Aryl chlorides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Chloro-s-triazine - Aryl halide - Aryl chloride - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Organohalogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as chloro-s-triazines. These are aromatic compounds containing a 1,3,5-triazine ring that is substituted at the 2-position with a chlorine atom.
• External Descriptors: a small molecule

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

Associated Targets(Human)

NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

Discover Target: NR3C1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)

Discover Target: THRB

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

NR1H4 Tclin Bile acid receptor FXR (6228 Activities)

Discover Target: NR1H4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TP53 Tchem Cellular tumor antigen p53 (48468 Activities)

Discover Target: TP53

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in Dimethylformamide
• Melt Point(°C): 320°C
• Molecular Weight: 145.550 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 145.016 Da
• Monoisotopic Mass: 145.016 Da
• Topological Polar Surface Area: 90.700 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 88.200
• 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

References

1. Kunlin Chen, Bingqian Zhao, Sheng Dai, Gang Wang, Jiangzhou Cui, Dali Zhao, Kejing Yu, Hua Qiu.  (2023)  Facile fabrication of transparent slippery coatings with dual self-healing ability.  APPLIED SURFACE SCIENCE,      [PMID:] [10.1016/j.apsusc.2023.158207]

2. Jindan Wu, Chong Zhang, Shuting Xu, Xiaoyu Pang, Guoqiang Cai, Jiping Wang.  (2018)  Preparation of Zwitterionic Polymer-Functionalized Cotton Fabrics and the Performance of Anti-Biofouling and Long-Term Biofilm Resistance.  Colloid and Interface Science Communications,      [PMID:] [10.1016/j.colcom.2018.02.001]

3. Quan Huang, Lei Li, Lin Li, Hui Chen, Yongyan Dang, Jishen Zhang, Naimin Shao, Hong Chang, Zhengjie Zhou, Chongyi Liu, Bingwei He, Haifeng Wei, Jianru Xiao.  (2016)  MDM2 knockdown mediated by a triazine-modified dendrimer in the treatment of non-small cell lung cancer.  Oncotarget,      [PMID:27259273] [10.18632/oncotarget.9768]

4. Liu Hongmei, Chang Hong, Lv Jia, Jiang Cong, Li Zhenxi, Wang Fei, Wang Hui, Wang Mingming, Liu Chongyi, Wang Xinyu, Shao Naimin, He Bingwei, Shen Wanwan, Zhang Qiang, Cheng Yiyun.  (2016)  Screening of efficient siRNA carriers in a library of surface-engineered dendrimers.  Scientific Reports,  6  (1): (1-11).  [PMID:27121799] [10.1038/srep25069]

5. J. D. Wu, C. Zhang, D. J. Jiang, S. F. Zhao, Y. L. Jiang, G. Q. Cai, J. P. Wang.  (2016)  Self-cleaning pH/thermo-responsive cotton fabric with smart-control and reusable functions for oil/water separation.  RSC Advances,  6  (29): (24076-24082).  [PMID:] [10.1039/C6RA02252A]

6. Jindan Wu, Yuelin Jiang, Dongjie Jiang, Ju He, Guoqiang Cai, Jiping Wang.  (2015)  The fabrication of pH-responsive polymeric layer with switchable surface wettability on cotton fabric for oil/water separation.  MATERIALS LETTERS,      [PMID:] [10.1016/j.matlet.2015.07.146]

7. Naimin Shao, Hui Wang, Bingwei He, Yu Wang, Jianru Xiao, Yitong Wang, Qiang Zhang, Yujia Li, Yiyun Cheng.  (2014)  Hydrogen-bonding dramatically modulates the gene transfection efficacy of surface-engineered dendrimers.  Biomaterials Science,  3  (3): (500-508).  [PMID:26222293] [10.1039/C4BM00335G]

8. Jie Li, Zhi Li, Yanli Dong, Qianqian Wang, Shuofeng Li, Zhi Wang, Chun Wang, Qiuhua Wu.  (2024)  Novel magnetic porous organic polymer containing amino and triazine bifunctional groups for efficient adsorption of nitroimidazoles.  FOOD CHEMISTRY,      [PMID:38430773] [10.1016/j.foodchem.2024.138879]

9. Yujiao An, Xiaowan Li, Zihao Liu, Zhilan Wang, Xiaoquan Lu.  (2024)  Semiquinone radical as a key mediator for the formation of SO4− and OH in quinones activated peroxydisulfate system under alkaline conditions.  SEPARATION AND PURIFICATION TECHNOLOGY,      [PMID:] [10.1016/j.seppur.2024.130378]