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[ CAS No. 56-93-9 ] {[proInfo.proName]}

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Chemical Structure| 56-93-9
Chemical Structure| 56-93-9
Structure of 56-93-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 56-93-9 ]

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Product Details of [ 56-93-9 ]

CAS No. :56-93-9 MDL No. :MFCD00011782
Formula : C10H16ClN Boiling Point : -
Linear Structure Formula :- InChI Key :KXHPPCXNWTUNSB-UHFFFAOYSA-M
M.W : 185.69 Pubchem ID :5963
Synonyms :

Calculated chemistry of [ 56-93-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 2
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 54.06
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.97 cm/s

Lipophilicity

Log Po/w (iLOGP) : -3.3
Log Po/w (XLOGP3) : -2.17
Log Po/w (WLOGP) : -1.26
Log Po/w (MLOGP) : -0.9
Log Po/w (SILICOS-IT) : 1.75
Consensus Log Po/w : -1.18

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.14
Solubility : 255.0 mg/ml ; 1.37 mol/l
Class : Highly soluble
Log S (Ali) : 2.7
Solubility : 93200.0 mg/ml ; 502.0 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -4.0
Solubility : 0.0186 mg/ml ; 0.0001 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 56-93-9 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P273-P260-P270-P202-P201-P264-P280-P302+P352-P391-P337+P313-P305+P351+P338-P308+P311-P362+P364-P332+P313-P301+P310+P330-P405-P501 UN#:2811
Hazard Statements:H301-H315-H319-H371-H373-H341-H411 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 56-93-9 ]

* 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 [ 56-93-9 ]

[ 56-93-9 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 56-93-9 ]
  • [ 108499-32-7 ]
  • methyl 5-(cyanomethyl)thiophene-2-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
In hexane; dichloromethane; water; ethyl acetate; 5-Cyanomethyl-2-carbomethoxythiophene (III-4) A mixture of III-3 (18.0 g, 76.6 mmol), sodium cyanide (15.0 g, 0.31 mmol), benzyltrimethylammonium chloride (1.75 g, 9.4 mmol), dichloromethane (75 mL), and water (75 mL) was stirred rapidly for 16 hours. The mixture was then separated. The organic layer was treated first with water (75 mL), then with sodium cyanide (15.0 g, 0.31 mmol), and last with benzyltrimethylamonium chloride (1.5 g, 8.0 mmol). This mixture was again rapidly stirred for 24 hours. The organic layer was removed, dried over magnesium sulfate, and concentrated. The residue was chromatographed on 250 g of flash silica gel using 20% ethyl acetate in hexane as an eluent, to give the product (III-4) as a yellow crystalline solid, 4.53 g (33%). Analysis gave the following results. NMR (CDCl3) d 7.66 (d, 1H, C3 -H); 7.03 (d, 1H, C4 -H); 3.83 (d, 5H, CH3 +CH2); mass spectrum m/e 196 (M +H); TLC (10% ethyl acetate in hexanes on silica gel plates); Rf -0.3.
  • 2
  • [ 6161-87-1 ]
  • [ 56-93-9 ]
  • [ 13001-29-1 ]
YieldReaction ConditionsOperation in experiment
98% With thionyl chloride; In tetrachloromethane; water; EXAMPLE 3 Preparation of 2-(2,4,6-trichlorophenoxy)-ethyl chloride Into a three-necked, round-bottom flask fitted with a stirrer, thermometer, reflux condenser and dropping funnel was added 250 g of 96% 2-(2,4,6-trichlorophenoxy) ethanol, 250 ml carbon tetrachloride and 4 g of benzyl-trimethyl-ammonium chloride. The mixture was heated to 55 C. and 146 g thionyl chloride was added dropwise over 1.5 hours. After the addition of the thionyl chloride the temperature of the reaction was slowly raised to 80 C. for a total reaction tme of 2.5 to 3 hours. The end of the reaction was determined by GLC. The mixture was cooled to 60 C. and water slowly added to decompose the excess thionyl chloride. The phases were separated and the organic phase was washed with a 10% sodium hydroxide solution until it reached a pH of 7. After an additional separation of the phases the organic phase was washed again with water. After a further separation of phases, the carbon tetrachloride was distilled off to yield an oil which slowly crystallized to form 257 g of 2-(2,4,6-trichlorophenoxy)-ethyl chloride in a purity of 96%-98% and yield of 98%.
  • 3
  • [ 5350-41-4 ]
  • [ 56-93-9 ]
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