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MFCD02356522 molecular structure
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N-[4-chloro-3-(trifluoromethyl)phenyl]-2-ethoxybenzamide

ChemBase ID: 133942
Molecular Formular: C16H13ClF3NO2
Molecular Mass: 343.7281296
Monoisotopic Mass: 343.058691
SMILES and InChIs

SMILES:
CCOc1ccccc1C(=O)Nc1ccc(c(c1)C(F)(F)F)Cl
Canonical SMILES:
CCOc1ccccc1C(=O)Nc1ccc(c(c1)C(F)(F)F)Cl
InChI:
InChI=1S/C16H13ClF3NO2/c1-2-23-14-6-4-3-5-11(14)15(22)21-10-7-8-13(17)12(9-10)16(18,19)20/h3-9H,2H2,1H3,(H,21,22)
InChIKey:
YDXZSNHARVUYNM-UHFFFAOYSA-N

Cite this record

CBID:133942 http://www.chembase.cn/molecule-133942.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-ethoxybenzamide
IUPAC Traditional name
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-ethoxybenzamide
Synonyms
CTB
Cholera Toxin B subunit
MDL Number
MFCD02356522
PubChem SID
162228219
PubChem CID
729859

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.602757  H Acceptors
H Donor LogD (pH = 5.5) 4.746157 
LogD (pH = 7.4) 4.745902  Log P 4.7461605 
Molar Refractivity 83.5818 cm3 Polarizability 30.326454 Å3
Polar Surface Area 38.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
H2O: soluble10 mg/mL expand Show data source
Apperance
lyophilized powder expand Show data source
tan lyophilized powder expand Show data source
white solid expand Show data source
European Hazard Symbols
B expand Show data source
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
3 expand Show data source
Risk Statements
20/21/22-36/37/38-52/53 expand Show data source
36/38 expand Show data source
Safety Statements
26-36 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥95% (SDS-PAGE) expand Show data source
Compostion
Protein, ~20% Lowry expand Show data source
Protein, ~40% Lowry expand Show data source
Protein, ~5% Lowry expand Show data source
Impurities
≤0.5% Cholera toxin A subunit (SDS-PAGE) expand Show data source
Extent of Labeling
~1.0 mol FITC per mol protein expand Show data source
Quality Level
PREMIUM expand Show data source
Mol. Weight
mol wt ~12 kDa expand Show data source
pentamer mol wt 57 kDa expand Show data source
Capacity
>30 units/μg, protein antitoxin combining activity (toxoid)(Lowry) expand Show data source
permeability factor (PF) activity
<0.05% expand Show data source
Conjugate
biotin conjugate expand Show data source
FITC conjugate expand Show data source
peroxidase conjugate expand Show data source
peroxidase conjugate (Contains ~ 2 moles HRP/mole of CTB. ~100 μg HRP conjugated to ~45 μg CTB) expand Show data source
peroxidase activity
>100 U/mg, pH 6.0, 20 °C expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - C9903 external link
Analysis Note
Activity measured by ELISA using ganglioside GM1-coated multiwell plates, rabbit anti-Cholera toxin B subunit antibodies, and peroxidase-labeled goat anti-rabbit IgG as the secondary antibody. 50% saturation of binding was achieved with 0.05-1 μg of Cholera toxin B subunit per mL.
Packaging
Package size based on protein content
Reconstitution
When reconstituted with water to a final concentration of 1 mg of CTB per ml, the solution will contain 0.05 M Tris buffer, pH 7.5, 0.2 M NaCl, 3 mM NaN3 and 1 mM sodium EDTA.
Physical form
Lyophilized powder containing Tris buffer salts, sodium chloride, sodium azide, and sodium EDTA.
Biochem/physiol Actions
The cholera toxin B subunit is used for track tracing in neurological research, taking advantage of GM1 ganglioside binding and retrograde transport. Tissue culture cells treated with cholera toxin are not killed and tissues of animals do not become necrotic.
Sigma Aldrich - C3741 external link
Application
Cholera toxin B subunit conjugated to peroxidase (CB-HRP) has been shown to be a more effective retrograde and transganglionic tracer for pelvic primary afferents from the urinary bladder than wheat germ agglutinin-horseradish peroxidase or isolectin B4-horseradish peroxidase. Retrograde labeling with CB-HRP has been demonstrated in symphathetic pre-ganglionic neurons as well as in cells of the fastigial nuclei. It is also an effective anterograde tracer for the study of axonal and terminal labeling in brain stem.
Caution
Do not freeze.
Packaging
Prepared and packaged using aseptic technique and sealed under vacuum.
Reconstitution
Reconstitution of the vial with 100 μl of water will yield a final solution containing: 1 mg/mL HRP, 0.45 mg/ml CTB, 10 mM phosphate buffer and 150 mM NaCl. Swirl bottles gently during reconstitution. Avoid vigorous pipetting of solutions that may lead to foaming. Solutions can be sterile filtered through a 0.2 μm filter. Store the reconstituted solutions at 2-8 °C.
Specificity
HRP activity exceedes 100 pyrogallol units per mg of HRP in the CTB-HRP conjugate. Activity: 10-30 pyrogallol units per vial.
Unit Definition
Unit definition: One pyrogallol unit converts 1 mg of pyrogallol to purpurogallin in 20 seconds at pH 6.0 at 20 °C.
Physical form
Lyophilized powder containing 11-13% protein with the balance consisting of phosphate buffer and sodium chloride.
Biochem/physiol Actions
The cholera toxin B subunit is used for track tracing in neurological research, taking advantage of GM1 ganglioside binding and retrograde transport. Tissue culture cells treated with cholera toxin are not killed and tissues of animals do not become necrotic.
Sigma Aldrich - C4672 external link
Application
Cholera toxin B subunit conjugated to peroxidase (CB-HRP) has been shown to be a more effective retrograde and transganglionic tracer for pelvic primary afferents from the urinary bladder than wheat germ agglutinin-horseradish peroxidase or isolectin B4-horseradish peroxidase. Retrograde labeling with CB-HRP has been demonstrated in symphathetic pre-ganglionic neurons as well as in cells of the fastigial nuclei. It is also an effective anterograde tracer for the study of axonal and terminal labeling in brain stem.
Packaging
Vial contains approx. 42 μg cholera toxin B subunit, conjugated to 100 μg (10-30 units) horseradish peroxidase, and buffer salts from 0.1 mL of 0.01 M sodium phosphate, pH 7.5.
Reconstitution
Reconstitute with 0.1 mL water
Unit Definition
One unit will form 1.0 mg of purpurogallin from pyrogallol in 20 sec at pH 6.0 at 20 °C.
Biochem/physiol Actions
The cholera toxin B subunit is used for track tracing in neurological research, taking advantage of GM1 ganglioside binding and retrograde transport. Tissue culture cells treated with cholera toxin are not killed and tissues of animals do not become necrotic.
Sigma Aldrich - C9972 external link
Analysis Note
Activity measured by ELISA using ganglioside GM1-coated multiwell plates, rabbit anti-Cholera toxin B subunit, and peroxidase-labeled goat anti-rabbit IgG as the secondary antibody. 50% saturation of binding is achieved with 0.02-1 μg of Cholera toxin B subunit-biotin conjugate per mL. The conjugated B subunit gives a similar value for 50% binding to that of unconjugated B subunit from which it is prepared.
Quality
Biotin content ~1.0 mole/mole protein.
Physical form
Lyophilized powder containing sodium phosphate buffer salts, sodium azide and sodium EDTA.
Biochem/physiol Actions
The cholera toxin B subunit is used for track tracing in neurological research, taking advantage of GM1 ganglioside binding and retrograde transport. Tissue culture cells treated with cholera toxin are not killed and tissues of animals do not become necrotic.
Sigma Aldrich - C167 external link
Caution
Do not freeze.
General description
Low salt
Reconstitution
When reconstituted in 0.25 mL distilled water, the compound contains 500 μg of protein in 0.01 M sodium phosphate at pH 7.5.
Biochem/physiol Actions
The cholera toxin B subunit is used for track tracing in neurological research, taking advantage of GM1 ganglioside binding and retrograde transport. Tissue culture cells treated with cholera toxin are not killed and tissues of animals do not become necrotic.
Sigma Aldrich - C7771 external link
Physical form
Lyophilized powder containing Tris buffer salts, sodium chloride, sodium azide, and sodium EDTA.
Biochem/physiol Actions
The cholera toxin B subunit is used for track tracing in neurological research, taking advantage of GM1 ganglioside binding and retrograde transport. Tissue culture cells treated with cholera toxin are not killed and tissues of animals do not become necrotic.
Sigma Aldrich - C1655 external link
Analysis Note
Activity measured by ELISA using ganglioside GM1 coated multiwell plates, rabbit anti-cholera toxin B subunit antibodies, and peroxidase-labeled goat anti-rabbit IgG as the second antibody. 50% saturation of binding was achieved with 0.01-1 μg of the cholera toxin B subunit-FITC conjugate per mL.
Physical form
Lyophilized powder containing Tris buffer salts, sodium chloride, sodium EDTA and sodium azide
Biochem/physiol Actions
The cholera toxin B subunit is used for track tracing in neurological research, taking advantage of GM1 ganglioside binding and retrograde transport. Tissue culture cells treated with cholera toxin are not killed and tissues of animals do not become necrotic.

REFERENCES

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