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[ CAS No. 620-19-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 620-19-9
Chemical Structure| 620-19-9
Chemical Structure| 620-19-9
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Product Details of [ 620-19-9 ]

CAS No. :620-19-9 MDL No. :MFCD00000909
Formula : C8H9Cl Boiling Point : -
Linear Structure Formula :- InChI Key :LZBOHNCMCCSTJX-UHFFFAOYSA-N
M.W : 140.61 Pubchem ID :12102
Synonyms :

Calculated chemistry of [ 620-19-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 1
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.17
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.11 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.16
Log Po/w (XLOGP3) : 2.88
Log Po/w (WLOGP) : 2.58
Log Po/w (MLOGP) : 3.26
Log Po/w (SILICOS-IT) : 3.28
Consensus Log Po/w : 2.83

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.95
Solubility : 0.156 mg/ml ; 0.00111 mol/l
Class : Soluble
Log S (Ali) : -2.54
Solubility : 0.406 mg/ml ; 0.00289 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.78
Solubility : 0.0234 mg/ml ; 0.000167 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.07

Safety of [ 620-19-9 ]

Signal Word:Danger Class:8
Precautionary Statements:P261-P280-P305+P351+P338-P310 UN#:3265
Hazard Statements:H314-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 620-19-9 ]

* 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.

  • Upstream synthesis route of [ 620-19-9 ]
  • Downstream synthetic route of [ 620-19-9 ]

[ 620-19-9 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 773837-37-9 ]
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YieldReaction ConditionsOperation in experiment
81% With β-cyclodextrin-polyurethane polymercoated Fe3O4 magnetic nanoparticle In water at 90℃; for 0.416667 h; General procedure: To a mixture of the benzyl halide (1.0 mmol) and MY (Y:N3, SCN, OAc, CN) (2 mmol) in water (5 ml), -CDPU-MNPs (0.1 g) was added. The suspension was magnetically stirred under reflux conditions for the time shown in Table 1. After complete consumption of starting material as judged by TLC (using n-hexane–ethylacetate as eluent), the catalyst was concentrated on the sidewall of the reaction vessel using an external magnet, the aqueous phase was separated by decantation and extracted with diethyl ether (2× 10 mL). The extracted was dried with calcium chloride (CaCl2) and evaporated in vacuo to give corresponding product. The residual catalyst in the reaction vessel was washed and dried and then subjected to the next run directly.
Reference: [1] Journal of Molecular Catalysis A: Chemical, 2012, vol. 365, p. 80 - 86
[2] Applied Organometallic Chemistry, 2018, vol. 32, # 4,
[3] Applied Organometallic Chemistry, 2018, vol. 32, # 2,
[4] Catalysis Communications, 2012, vol. 18, p. 102 - 105
  • 2
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YieldReaction ConditionsOperation in experiment
70 %Chromat. With palladium diacetate; sodium carbonate; triphenylphosphine In 1-methyl-pyrrolidin-2-one at 140℃; for 10 h; Inert atmosphere General procedure: 0.06 mmol PPh3, 0.02 mmol Pd(OAc)2, and 0.4 mL NMP were added into a dried 20 mL tube under a dry nitrogen atmosphere. After the mixture was stirred at room temperature for about 5 min to give a homogeneous solution, 0.3 mmol K4[Fe(CN)6], 1.5 mmol Na2CO3, 1 mmol benzyl chloride, and 0.4 mL NMP were added under a dry nitrogen atmosphere. The reaction tube was sealed with a septum and placed in a constant-temperature oil bath set at 140(+/-5) °C to perform the reaction for 10 h. Once the reaction time was reached, the mixture was cooled to room temperature, then acetophenone was added as an internal standard. GC analysis of the mixture provided the yield of the product (note: in order to decrease the analysis error, the mixture after the reaction was not purified or concentrated). The cyanation product was purified by column chromatography and identified by 1H NMR, 13C NMR or GC-MS data.
76 %Chromat. With copper(l) iodide In toluene at 180℃; for 20 h; Inert atmosphere; Sealed tube General procedure: 0.3 mmol CuI and 0.3 mL toluene were added into a dried 40 mL tube under a dry nitrogen atmosphere. After the mixture was stirred at room temperature for about 1 min, 0.5 mmol K4[Fe(CN)6], 1 mmol benzyl chloride, and 0.7 mL toluene were added under a dry nitrogen atmosphere. The reaction tube was sealed with a septum and placed in a constant-temperature oil bath set at 180(+/-5) °C to perform the reaction for 20 h. Once the reaction time was reached, the mixture was cooled to room temperature, then 1 mL solution of acetophenone (0.8 mmol/mL in dichloromethane) was added as an internal standard into the reaction tube. Subsequently, GC analysis of the mixture provided the yield of the product (note: in order to decrease the analysis error, the mixture after the reaction was not purified or concentrated). The cyanation product was identified by GC-MS data.
Reference: [1] Tetrahedron Letters, 2011, vol. 52, # 39, p. 5107 - 5109
[2] Tetrahedron Letters, 2012, vol. 53, # 23, p. 2825 - 2827
  • 3
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  • [ 143-33-9 ]
  • [ 2947-60-6 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1960, vol. 79, p. 1211 - 1222
[2] Collection of Czechoslovak Chemical Communications, 1979, vol. 44, # 9, p. 2677 - 2688
  • 4
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  • [ 68208-17-3 ]
Reference: [1] Chemische Berichte, 1924, vol. 57, p. 1129,1133
  • 5
  • [ 620-19-9 ]
  • [ 303-26-4 ]
  • [ 1104-22-9 ]
Reference: [1] Patent: US2011/172425, 2011, A1, . Location in patent: Page/Page column 8
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