O-(6-Chlorobenzotriazol-1-yl)-N,N,N′,N′-tetramethyluronium hexafluorophosphate - ≥98% , CAS No.330645-87-9

CAS: 330645-87-9 Cat. No.: C106175 Peso molecular: 413.69 Número EC: 608-825-3 PubChem CID: 42624899

GRADE & PURITY ≥98%

Synonyms

DTXCID4031192 | 1-(Bis-dimethylamino-methylene)-5-chloro-3-oxy-1H-benzotriazol-1-ium hexafluorophosphate | N,N,N?,N?-Tetramethyl-O-(6-chloro-1H-benzotriazol-1-yl)uronium hexafluorophosphate | AKOS015965073 | FT-0654777 | BP-13373 | J-018999 | E?-benzotria

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Sinónimos

DTXCID4031192 | 1-(Bis-dimethylamino-methylene)-5-chloro-3-oxy-1H-benzotriazol-1-ium hexafluorophosphate | N, N, N?, N?-Tetramethyl-O-(6-chloro-1H-benzotriazol-1-yl)uronium hexafluorophosphate | AKOS015965073 | FT-0654777 | BP-13373 | J-018999 | E?-benzotria

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Protected from light, Argon charged

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488200908
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488200908
• Sonrisas canónicas: CN(C)C(=[N+](C)C)ON1C2=C(C=CC(=C2)Cl)N=N1.F[P-](F)(F)(F)(F)F
• IUPAC Name: [(6-chlorobenzotriazol-1-yl)oxy-(dimethylamino)methylidene]-dimethylazanium;hexafluorophosphate
• InChIKey: ZHHGTMQHUWDEJF-UHFFFAOYSA-N
• INCHI: 1S/C11H15ClN5O.F6P/c1-15(2)11(16(3)4)18-17-10-7-8(12)5-6-9(10)13-14-17;1-7(2,3,4,5)6/h5-7H,1-4H3;/q+1;-1
• Isómeros SMILES: CN(C)C(=[N+](C)C)ON1C2=C(C=CC(=C2)Cl)N=N1.F[P-](F)(F)(F)(F)F
• WGK Alemania: 3
• PubChem CID: 42624899
• Peso molecular: 413.69
• Reaxy-Rn: 14518747

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzotriazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzotriazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzotriazoles
• Alternative Parents: Benzenoids Aryl chlorides Triazoles Heteroaromatic compounds Tertiary amines Propargyl-type 1,3-dipolar organic compounds Carboximidic acids and derivatives Carboximidamides Azacyclic compounds Organooxygen compounds Organochlorides Organic salts Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzotriazole - Aryl chloride - Aryl halide - Benzenoid - Azole - Heteroaromatic compound - Triazole - 1,2,3-triazole - Tertiary amine - Azacycle - Carboximidic acid derivative - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Amine - Organic salt - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic cation - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzotriazoles. These are organic compounds containing a benzene fused to a triazole ring (a five-membered ring with two carbon atoms and three nitrogen atoms).
• 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

Propiedades químicas y físicas

• Solubilidad: Soluble in Dimethylformamide
• Sensibilidad: Light & Heat & sensitive
• Punto de fusión (°C): 185-190°C
• Peso molecular: 413.690 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 3
• Exact Mass: 413.061 Da
• Monoisotopic Mass: 413.061 Da
• Topological Polar Surface Area: 46.200 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 381.000
• 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: 2

XLogP3

Referencias

1. Liang Yu, Yan Peng, Linping Jiang, Liyan Qiu.  (2023)  Sequential Diagnosis and Treatment for Colon Cancer via Derived Iridium and Indocyanine Green Hybrid Nanomicelles.  ACS Applied Materials & Interfaces,      [PMID:37437265] [10.1021/acsami.3c07742]

2. Wenjing Huang, Li Wang, Hao Zhang, Zhihao Han, Yueqing Gu.  (2023)  Near-infrared targeted EGFR fluorescent probe for tumor imaging and diagnosis.  SENSORS AND ACTUATORS B-CHEMICAL,      [PMID:] [10.1016/j.snb.2023.134102]

3. Hongdan Lu, Shengnan Li, Dongwei Dai, Qi Zhang, Zhiyi Min, Chuanzhou Yang, Shanbo Sun, Lu Ye, Chuanhui Teng, Xiang Cao, Haoyuan Yin, Lingyan Lv, Wei Lv, Hongliang Xin.  (2022)  Enhanced treatment of cerebral ischemia–Reperfusion injury by intelligent nanocarriers through the regulation of neurovascular units.  Acta Biomaterialia,      [PMID:35588994] [10.1016/j.actbio.2022.05.021]

4. Qiang Hu, Kesi Wang, Liyan Qiu.  (2020)  6-Aminocaproic acid as a linker to improve near-infrared fluorescence imaging and photothermal cancer therapy of PEGylated indocyanine green.  COLLOIDS AND SURFACES B-BIOINTERFACES,      [PMID:33017715] [10.1016/j.colsurfb.2020.111372]

5. Wen Nie, Feiran Xu, Kai Zhou, Jieying Deng, Ying Wang, Baocai Xu.  (2024)  Stability and transepithelial transport of oligopeptide (KRQKYD) with hepatocyte-protective activity from Jinhua ham in human intestinal Caco-2 monolayer cells.  Food Science and Human Wellness,      [PMID:] [10.26599/FSHW.2022.9250127]