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

CAS: 19428-14-9 Cat. No.: B347738 Molecular Weight: 407.44 EC Number: 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

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

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: 504757611
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504757611
• Canonical Smiles: 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)
• Isomeric SMILES: CC(COC1=CC=CC=C1CC2=CC=CC=C2)N3CCCCC3.OP(=O)(O)O
• Alternate CAS: 2156-27-6
• Molecular Weight: 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
    • Class Benzene and substituted derivatives
      • Subclass Diphenylmethanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Associated Targets(non-human)

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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Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Moisture sensitive
• Refractive Index: n20D~1.56 (Predicted)
• Boil Point(°C): 433° C at 760 mmHg (Predicted)
• Melt Point(°C): 148-150° C
• Molecular Weight: 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

References

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]