Benproperine phosphate - ≥95% , CAS No.19428-14-9

CAS: 19428-14-9 Cat. No.: B347738 Fórmula: C₂₁H₃₀NO₅P Peso molecular: 407.44 Número CE: 243-050-0

GRADE & PURITY ≥95%

Synonyms

1-(2-(2-Benzylphenoxy)-1-methylethyl)piperidinium dihydrogen phosphate | EINECS 222-635-4 | A813716 | Pirexyl | benproperine phosphate | SMR000469294 | ASA 158-5 | Benproperine trihydrogen phosphate | Diisopropyl hexanedioate # | TN12602000 | Tox21_302478

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinónimos

1-(2-(2-Benzylphenoxy)-1-methylethyl)piperidinium dihydrogen phosphate | EINECS 222-635-4 | A813716 | Pirexyl | benproperine phosphate | SMR000469294 | ASA 158-5 | Benproperine trihydrogen phosphate | Diisopropyl hexanedioate # | TN12602000 | Tox21_302478

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Store at 2-8°C

Enviado em

Wet ice

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥95%

Nomes e identificadores

• Pubchem Sid: 504757611
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504757611
• Sorrisos canónicos: CC(COC1=CC=CC=C1CC2=CC=CC=C2)N3CCCCC3.OP(=O)(O)O
• IUPAC Name: 1-[1-(2-benzylphenoxy)propan-2-yl]piperidine;phosphoric acid
• InChIKey: MCVUURBOSHQXMK-UHFFFAOYSA-N
• INCHI: 1S/C21H27NO.H3O4P/c1-18(22-14-8-3-9-15-22)17-23-21-13-7-6-12-20(21)16-19-10-4-2-5-11-19;1-5(2,3)4/h2,4-7,10-13,18H,3,8-9,14-17H2,1H3;(H3,1,2,3,4)
• SMILES isoméricas: CC(COC1=CC=CC=C1CC2=CC=CC=C2)N3CCCCC3.OP(=O)(O)O
• CAS alternativo: 2156-27-6
• Peso molecular: 407.44
• Reaxy-Rn: 13599696
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13599696&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Diphenylmethanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Phenoxy compounds Phenol ethers Alkyl aryl ethers Piperidines Organic phosphoric acids and derivatives Trialkylamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diphenylmethane - Phenoxy compound - Phenol ether - Alkyl aryl ether - Piperidine - Organic phosphoric acid derivative - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organoheterocyclic compound - Ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Amine - Aromatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• 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

Alvos associados (não humanos)

Pseudomonas aeruginosa (123386 Activities)

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Klebsiella pneumoniae (43867 Activities)

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Staphylococcus aureus (210822 Activities)

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Acinetobacter baumannii (41033 Activities)

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Escherichia coli (133304 Activities)

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Cryptococcus neoformans (21258 Activities)

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Mecanismos de ação

Propriedades químicas e físicas

• Sensibilidade: Moisture sensitive
• Índice de refração: n20D~1.56 (Predicted)
• Ponto de ebulição (°C): 433° C at 760 mmHg (Predicted)
• Ponto de fusão (°C): 148-150° C
• Peso molecular: 407.400 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 407.186 Da
• Monoisotopic Mass: 407.186 Da
• Topological Polar Surface Area: 90.200 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 370.000
• 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: 2

XLogP3

Referências

1. Zhe Zhang, Qitai Chen, Rujia Zheng, Zhenduo Shao, Xiaobao Wei, Xuanhao Gu, Yi Zang, Xishan Yang, Jiangchao Wu, Mengyao Dai, Wanyue Cao, Yangyang Wang, Yize Zhang, Chengyang Hu, Cao Chen, Linquan Wu, Tingbo Liang, Qi Zhang.  (2025)  Nano-enabled repurposing of Benproperine phosphate enhances pancreatic Cancer chemotherapy through lethal autophagy arrest and immune activation.  JOURNAL OF CONTROLLED RELEASE,      [PMID:40902670] [10.1016/j.jconrel.2025.114187]

Perguntas frequentes

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C. Refrigerated storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 19428-14-9, the molecular formula is C21H30NO5P, and the molecular weight is 407.44 g/mol. InChIKey MCVUURBOSHQXMK-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.