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[ CAS No. 5570-77-4 ] {[proInfo.proName]}

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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| 5570-77-4
Chemical Structure| 5570-77-4
Structure of 5570-77-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 5570-77-4 ]

CAS No. :5570-77-4 MDL No. :MFCD00044489
Formula : C6H12ClN Boiling Point : -
Linear Structure Formula :- InChI Key :MYGXGCCFTPKWIH-UHFFFAOYSA-N
M.W : 133.62 Pubchem ID :79342
Synonyms :

Calculated chemistry of [ 5570-77-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 40.45
TPSA : 3.24 ?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) : -6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.03
Log Po/w (XLOGP3) : 1.41
Log Po/w (WLOGP) : 0.94
Log Po/w (MLOGP) : 1.49
Log Po/w (SILICOS-IT) : 1.63
Consensus Log Po/w : 1.5

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.56
Solubility : 3.71 mg/ml ; 0.0277 mol/l
Class : Very soluble
Log S (Ali) : -1.08
Solubility : 11.1 mg/ml ; 0.0827 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.34
Solubility : 6.07 mg/ml ; 0.0454 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.31

Safety of [ 5570-77-4 ]

Signal Word:Danger Class:3,8
Precautionary Statements:P210-P233-P240-P241-P242-P243-P264-P273-P280-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P363-P370+P378-P403+P235-P405-P501 UN#:2924
Hazard Statements:H226-H314-H412 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 5570-77-4 ]

* 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 [ 5570-77-4 ]

[ 5570-77-4 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 5570-77-4 ]
  • [ 6609-56-9 ]
  • [ 799828-36-7 ]
YieldReaction ConditionsOperation in experiment
Example 5 Step 1 To a reaction vessel where the atmosphere was replaced with argon, N-methyl-4-chloropiperidine (15 g), magnesium (3.3 g) and THF (50 mL) were added and the resultant mixture was heated under reflux using an oil bath. Once an exothermic reaction was observed, the oil bath was removed, and vigorous stirring was continued until the exothermic reaction was completely terminated. After the reaction system was brought to room temperature (over a period of about one hour), 2-methoxybenzonitrile (100 g) was added and the resultant mixture was heated overnight under reflux. After the reaction system was cooled to 0C using an ice bath, 10 ml of water was gradually added and subsequently 12N hydrochloric acid solution (100 mL) was gradually added to the mixture. Then, the reaction solvent was removed under reduced pressure. The reaction mixture was thoroughly stirred with the addition of a solution prepared by mixing water (50 mL) and sodium hydroxide (50 g), and the reaction solvent was again removed under reduced pressure. With the addition of ethyl acetate (50 mL), the reaction mixture was sufficiently stirred, and thereafter the target ethyl acetate solution was separated by repeating the procedure for decantation 10 times. The whole ethyl acetate solution thus obtained was concentrated to obtain the desired compound as a crude product. The product was purified by silica gel chromatography, thereby obtaining 4 g of the desired compound. Step 2 In a reaction vessel where the atmosphere was replaced with argon, the compound (1.2 g) obtained in the Step 1 of Example 5 was added to a Grignard reagent in THF (50 mL), the Grignard reagent being prepared by vigorously stirring 2-bromothiophene and magnesium (1 g). The resultant mixture was stirred for 3 hours. Water (10 ml) was gradually added and subsequently 12N hydrochloric acid solution (50 mL) was gradually added to the reaction mixture. Then, the reaction solvent was removed under reduced pressure. The reaction mixture was thoroughly stirred with the addition of a solution prepared by mixing water (50 mL) and sodium hydroxide (50 g), and the reaction solvent was again removed under reduced pressure. With the addition of ethyl acetate (50 mL), the reaction mixture was sufficiently stirred, and thereafter the ethyl acetate solution was separated by repeating the procedure for decantation 10 times. The whole ethyl acetate solution thus obtained was concentrated to obtain the desired compound. Step 3 The compound obtained in the Step 2 of Example 4 was dissolved in a solution previously obtained by mixing concentrated sulfuric acid (8 mL) and methanol (20 mL), and the resultant mixture was heated to 50C for 3 hours. The concentrated sulfuric acid solution was brought to room temperature, and then gradually added to a solution prepared by mixing water (20 mL) and sodium hydroxide (20 g) and cooled using an ice bath. The mixture was extracted with two 150 mL portions of ethyl acetate, and thereafter the resultant solution was concentrated to obtain the desired compound as a crude product. Further, the product was purified by silica gel chromatography, thereby obtaining 1 g of the compound shown in Table.
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