1,3,5-Benzenetriamine - ≥95% , CAS No.108-72-5

CAS: 108-72-5 Cat. No.: B302177 Molecular Weight: 123.156 EC Number: 203-610-7

GRADE & PURITY ≥95%

Synonyms

1,3,5-Benzenetriamine | benzene-1,3,5-triamine | AKOS003790998 | UNII-279H5WFH84 | 1,3,5-TRIAMINOBENZENE 3HCl | CHEBI:38754 | BS-14401 | MFCD00035496 | SCHEMBL63148 | 4-13-00-00511 (Beilstein Handbook Reference) | NCGC00188094-01 | MFCD01658125 | STK30160

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

1, 3, 5-Benzenetriamine | benzene-1, 3, 5-triamine | AKOS003790998 | UNII-279H5WFH84 | 1, 3, 5-TRIAMINOBENZENE 3HCl | CHEBI:38754 | BS-14401 | MFCD00035496 | SCHEMBL63148 | 4-13-00-00511 (Beilstein Handbook Reference) | NCGC00188094-01 | MFCD01658125 | STK30160

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=C(C=C(C=C1N)N)N
• IUPAC Name: benzene-1,3,5-triamine
• InChIKey: RPHKINMPYFJSCF-UHFFFAOYSA-N
• INCHI: 1S/C6H9N3/c7-4-1-5(8)3-6(9)2-4/h1-3H,7-9H2
• Isomeric SMILES: C1=C(C=C(C=C1N)N)N
• Molecular Weight: 123.156
• Reaxy-Rn: 2078651
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2078651&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Aniline and substituted anilines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Aniline and substituted anilines
• Intermediate Tree Nodes: Not available
• Direct Parent: Aniline and substituted anilines
• Alternative Parents: Primary amines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aniline or substituted anilines - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.
• External Descriptors: benzenetriamine

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)

FEN1 Tchem Flap endonuclease 1 (12055 Activities)

Discover Target: FEN1

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

POLK Tbio DNA polymerase kappa (8653 Activities)

Discover Target: POLK

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

POLI Tchem DNA polymerase iota (116820 Activities)

Discover Target: POLI

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

Associated Targets(non-human)

Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)

Discover Target: Txnrd1

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

Mechanisms of Action

Chemical and Physical Properties

• Flash Point(°C): 230.2℃
• Boil Point(°C): 393.2℃ at 760 mmHg
• Melt Point(°C): 84-85℃
• Molecular Weight: 123.160 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 123.08 Da
• Monoisotopic Mass: 123.08 Da
• Topological Polar Surface Area: 78.100 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 63.300
• 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. Lu-Dan Yu, Yuan-Jun Tong, Nan Li, Xinying Gong, Shaohan Wang, Pengfei Ye, Guosheng Chen, Jianqiao Xu, Fang Zhu, Gangfeng Ouyang.  (2023)  Carboxylated Covalent Organic Frameworks with Size Adjustment for the Identification of Polychlorinated Biphenyls.  ACS ES&T Water,      [PMID:] [10.1021/acsestwater.3c00460]

2. Bian Yu, Zhang Yuan, Liu Tong, Zhang Feng, Gao Hui-yuan.  (2023)  Room-temperature synthesis of imine-linked magnetic covalent organic polymers in deep eutectic solvents for the extraction of flavonoids and their determination with HPLC–MS/MS.  MICROCHIMICA ACTA,  190  (10): (1-13).  [PMID:37776373] [10.1007/s00604-023-05976-9]

3. Jingwen Feng, Jie Cheng, Jun Pang, Mingqiang Tang, Zewei Liu, Chunying Rong, Rong Tan.  (2022)  Donor–acceptor covalent organic framework promotes visible light-induced oxidative coupling of amines to imines in air.  Catalysis Science & Technology,  12  (22): (6865-6874).  [PMID:] [10.1039/D2CY01212J]

4. Yingying Qin, Jian Lu, Chen Zhang, Linli Xu, Wai-Yeung Wong.  (2026)  Boosting Intramolecular Charge Transfer and Photocatalytic Hydrogen Evolution Activity of Carbon Nitride through Molecular Integration of Benzene Rings.  ACS Catalysis,      [PMID:] [10.1021/acscatal.5c06958]