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50889-29-7 molecular structure
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(5-carboxypentyl)triphenylphosphanium bromide

ChemBase ID: 82904
Molecular Formular: C24H26BrO2P
Molecular Mass: 457.339801
Monoisotopic Mass: 456.0853787
SMILES and InChIs

SMILES:
[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)CCCCCC(=O)O.[Br-]
Canonical SMILES:
OC(=O)CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChI:
InChI=1S/C24H25O2P.BrH/c25-24(26)19-11-4-12-20-27(21-13-5-1-6-14-21,22-15-7-2-8-16-22)23-17-9-3-10-18-23;/h1-3,5-10,13-18H,4,11-12,19-20H2;1H
InChIKey:
JUWYRPZTZSWLCY-UHFFFAOYSA-N

Cite this record

CBID:82904 http://www.chembase.cn/molecule-82904.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5-carboxypentyl)triphenylphosphanium bromide
IUPAC Traditional name
(5-carboxypentyl)triphenylphosphanium bromide
Synonyms
(5-Carboxypentyl)triphenylphosphonium Bromide
(5-carboxypentyl)(triphenyl)phosphonium bromide
(5-Carboxypentyl)triphenylphosphonium bromide
(5-Carboxyamyl)triphenylphosphonium bromide
(5-羧基戊基)三苯基溴化磷
CAS Number
50889-29-7
MDL Number
MFCD00055556
Beilstein Number
4649483
PubChem SID
24853121
162070023
PubChem CID
2779280

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8386123  H Acceptors
H Donor LogD (pH = 5.5) 3.8556736 
LogD (pH = 7.4) 2.276362  Log P 5.5205855 
Molar Refractivity 111.9622 cm3 Polarizability 44.06346 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
White Crystalline Solid expand Show data source
Melting Point
197-201 °C expand Show data source
200-202°C expand Show data source
Storage Warning
Hygroscopic expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥98.0% expand Show data source
95+% expand Show data source
97% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
(C6H5)3P(Br)(CH2)5COOH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 21935 external link
Application
Reactant for:
• Preparation of inhibitor of protein tyrosine phosphatase 1B for treatment of diabetes and obesity1
• Synthesis of folate receptor-specific glycinamide ribonucleotide formyltransferase inhibitors with antitumor activity2
• Preparation of peptide nucleic acids (PNA) with high specific activity3
• Synthesis of roseophilin via Wittig/aldol methodology4

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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