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[ CAS No. 5137-55-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 5137-55-3
Chemical Structure| 5137-55-3
Structure of 5137-55-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 5137-55-3 ]

Related Doc. of [ 5137-55-3 ]

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Product Citations

Product Details of [ 5137-55-3 ]

CAS No. :5137-55-3 MDL No. :MFCD00011862
Formula : C25H54ClN Boiling Point : No data available
Linear Structure Formula :- InChI Key :XKBGEWXEAPTVCK-UHFFFAOYSA-M
M.W : 404.16 Pubchem ID :21218
Synonyms :

Calculated chemistry of [ 5137-55-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 27
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 21
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 130.52
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.84 cm/s

Lipophilicity

Log Po/w (iLOGP) : -0.41
Log Po/w (XLOGP3) : 5.53
Log Po/w (WLOGP) : 5.52
Log Po/w (MLOGP) : 2.99
Log Po/w (SILICOS-IT) : 8.69
Consensus Log Po/w : 4.46

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 0.0
Muegge : 3.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.44
Solubility : 0.0146 mg/ml ; 0.000036 mol/l
Class : Moderately soluble
Log S (Ali) : -5.29
Solubility : 0.00207 mg/ml ; 0.00000513 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -9.93
Solubility : 0.0000000474 mg/ml ; 0.0000000001 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 3.24

Safety of [ 5137-55-3 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P501-P273-P270-P264-P280-P302+P352-P391-P362+P364-P332+P313-P301+P310+P330-P305+P351+P338+P310-P405 UN#:2811
Hazard Statements:H301-H315-H318-H410 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 5137-55-3 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 5137-55-3 ]

[ 5137-55-3 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 13338-63-1 ]
  • [ 5137-55-3 ]
  • [ 16588-34-4 ]
  • [ 162705-20-6 ]
YieldReaction ConditionsOperation in experiment
48.5% With sodium hydroxide; In (2S)-N-methyl-1-phenylpropan-2-amine hydrate; dichloromethane; water; Step 1 Preparation of (Z)-3-(3-nitro-4-chlorophenyl)-2-(3,4,5-trimethoxyphenyl)-prop-2-ene-nitrile 5.0 g of 3-nitro-4-chlorobenzaldehyde, 5.6 g of <strong>[13338-63-1]3,4,5-trimethoxyphenylacetonitrile</strong>, 1.3 g of sodium hydroxide and 500 mg of trioctylmethylammonium chloride were dissolved in 10 ml of water and 50 ml of dichloromethane. The mixture was stirred vigorously for 3 hours at room temperature. The ice water was added to the mixture and the mixture was extracted with dichloromethane three times and dried over anhydrous sodium sulfate. The organic layer was concentrated and the residue was crystallized from ethyl acetate to give 4.9 g of the intended compound. The yield was 48.5%. 1 H-NMR(CDCl3): 8.23 (1H, J=2.1), 8.15 (1H, dd, J=2.1, 8.4), 7.67 (1H, d, J=8.4), 7.41 (1H, s), 6.88 (2H, s), 3.94 (6H, s), 3.91 (3H, s), mass spectrum (m/z): 374 (M+); melting point 198-199 C.
  • 2
  • [ 31680-07-6 ]
  • [ 13338-63-1 ]
  • [ 5137-55-3 ]
  • [ 162705-18-2 ]
YieldReaction ConditionsOperation in experiment
14.1% With sodium hydroxide; In (2S)-N-methyl-1-phenylpropan-2-amine hydrate; dichloromethane; water; Step 1 Preparation of (Z)-3-(3-nitro-4-methylphenyl)-2-(3,4,5-trimethoxyphenyl)-prop-2-ene-nitrile 5.0 g of 3-nitro-4-methylbenzaldehyde, 6.27 g of <strong>[13338-63-1]3,4,5-trimethoxyphenylacetonitrile</strong>, 1.44 g of sodium hydroxide and 500 mg of trioctylmethylammonium chloride were dissolved in 25 ml of water and 500 ml of dichloromethane. The mixture was stirred vigorously for 3 hours at room temperature. The ice water was added to the mixture and the mixture was extracted with dichloromethane three times and dried over anhydrous sodium sulfate. The organic layer was concentrated and the residue was purified by silica gel column chromatography (dichloromethane) to give 1.5 g of the intended compound. The yield was 14.1%. 1 H-NMR(CDCl3): 8.35 (1H, J=1.5), 8.18 (1H, dd, J=1.5, 8.1), 7.47 (1H, d, J=8.1), 7.44 (1H, s), 6.88 (2H, s), 3.95 (6H, s), 3.90 (3H, s), 2.67 (3H, s); mass spectrum (m/z): 354 (M+); melting point 162-163 C.
  • 3
  • [ 126-33-0 ]
  • [ 99-54-7 ]
  • [ 5137-55-3 ]
  • [ 350-30-1 ]
YieldReaction ConditionsOperation in experiment
85% With potassium fluoride;AlCl3; EXAMPLE 1 A mixture of 87 g (1.5 mol) of potassium fluoride and 250 g of tetramethylene sulphone in a glass reaction vessel was subjected to incipient distillation for the removal of water until 25 g of tetramethylene sulphone had passed over. 192 g of 3,4-dichloro-nitrobenzene, 10 g (0.025 mol) of methyl -trioctyl-ammonium chloride and 1.65 g (0.0125 mol) of AlCl3 were then added and the was 97% (determined by gas chromatography). The reaction mixture was then worked up by distillation. 149 g of 3-chloro-4-fluoro-nitrobenzene having a boiling point of 92-93 C. at 10 mbar were obtained. This corresponds to a yield of 85% of theory.
  • 4
  • Reactive Red 120 [ No CAS ]
  • [ 5397-31-9 ]
  • [ 5137-55-3 ]
  • C66H72N16O22S6(6-)*6C25H54N(1+) [ No CAS ]
YieldReaction ConditionsOperation in experiment
Example 1 Red Complex from Reactive Red 120, 3-(2-Ethylhexyloxyl)Propylamine and Aliquat 336 (0102) 14.7 gram of Reactive Red 120 (50% dye content), 2.81 gram of 3-(2-ethylhexyloxy)-propyl amine, 0.84 gram of sodium bicarbonate and 30 mL of water were charged into a reactor equipped with agitator, temperature control and condenser. The mixture was heated to 80 C. for several hours until the starting material Reactive Red 120 was gone as monitored by TLC. Then 12.1 gram of Aliquat 336 was added slowly and stirred at 80 C. for one hour. The reaction mixture was cooled to room temperature and dark red solid was precipitated. The solid was filtered and washed with water to remove salts. 24.1 gram of red solid with color value of 12.8 was obtained.
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