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[ CAS No. 626-00-6 ] {[proInfo.proName]}

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Chemical Structure| 626-00-6
Chemical Structure| 626-00-6
Structure of 626-00-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 626-00-6 ]

CAS No. :626-00-6 MDL No. :MFCD00041731
Formula : C6H4I2 Boiling Point : -
Linear Structure Formula :- InChI Key :SFPQFQUXAJOWNF-UHFFFAOYSA-N
M.W : 329.91 Pubchem ID :12270
Synonyms :

Calculated chemistry of [ 626-00-6 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 51.88
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.41 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.32
Log Po/w (XLOGP3) : 4.09
Log Po/w (WLOGP) : 2.9
Log Po/w (MLOGP) : 4.1
Log Po/w (SILICOS-IT) : 3.83
Consensus Log Po/w : 3.45

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.02
Solubility : 0.00317 mg/ml ; 0.00000961 mol/l
Class : Moderately soluble
Log S (Ali) : -3.8
Solubility : 0.0528 mg/ml ; 0.00016 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.27
Solubility : 0.0177 mg/ml ; 0.0000537 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.41

Safety of [ 626-00-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 626-00-6 ]

* 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 [ 626-00-6 ]
  • Downstream synthetic route of [ 626-00-6 ]

[ 626-00-6 ] Synthesis Path-Upstream   1~12

  • 1
  • [ 201230-82-2 ]
  • [ 626-00-6 ]
  • [ 618-51-9 ]
YieldReaction ConditionsOperation in experiment
84% at 20℃; for 9 h; General procedure: A 25-mL flask was charged with Pd(OAc)2 (1.2 mg, 0.005 mmol), 1-iodo-4-nitrobenzene (1a, 127.0 mg, 0.5 mmol), K2CO3 (141.0 mg, 1.0 mmol), H2O (0.5 mL), and PEG 400 (2.0 mL); the flask was subjected to standard cycles (3 ×) of evacuation and back-filling with dry and pure CO. The mixture was stirred at r.t. for the indicated time. The mixture was poured into sat. aq NaCl (15 mL), acidified to pH 3 with 3 M aq HCl, and extracted with EtOAc (3 × 15 mL). The solvent was removed from the combined organic phases on a rotary evaporator. The crude product was purified by column chromatography (silica gel, PE–EtOAc–HCO2H, 25:1:1) to afford 2a as a light yellow solid; yield: 75mg (90percent); mp 238.0–239.3 °C. 1H NMR (400 MHz, DMSO-d6): δ = 13.68 (br s, 1 H), 8.30 (d, J = 8.0 Hz,2 H), 8.14 (d, J = 8.0 Hz, 2 H). 13C NMR (100 MHz, DMSO-d6): δ = 165.9, 150.0, 136.4, 130.7, 123.8.
Reference: [1] Synthesis (Germany), 2015, vol. 47, # 13, p. 1861 - 1868
  • 2
  • [ 201230-82-2 ]
  • [ 626-00-6 ]
  • [ 121-91-5 ]
  • [ 618-51-9 ]
Reference: [1] Journal of Organic Chemistry, 1999, vol. 64, # 18, p. 6921 - 6923
  • 3
  • [ 124-38-9 ]
  • [ 626-00-6 ]
  • [ 121-91-5 ]
  • [ 618-51-9 ]
Reference: [1] European Journal of Organic Chemistry, 2014, vol. 2014, # 21, p. 4562 - 4570
  • 4
  • [ 626-00-6 ]
  • [ 68-12-2 ]
  • [ 696-41-3 ]
Reference: [1] European Journal of Organic Chemistry, 2010, # 36, p. 6909 - 6921
  • 5
  • [ 626-00-6 ]
  • [ 696-41-3 ]
Reference: [1] RSC Advances, 2015, vol. 5, # 22, p. 17060 - 17063
  • 6
  • [ 626-39-1 ]
  • [ 626-00-6 ]
  • [ 626-44-8 ]
  • [ 149428-64-8 ]
Reference: [1] Journal of Organic Chemistry, 2000, vol. 65, # 22, p. 7575 - 7582
  • 7
  • [ 626-00-6 ]
  • [ 626-02-8 ]
YieldReaction ConditionsOperation in experiment
75% With tetra(n-butyl)ammonium hydroxide In water; dimethyl sulfoxide at 165℃; for 0.0666667 h; Flow reactor General procedure: A solution of 4-iodotoluene (1.05 g, 4.83 mmol) in a mix of 19.3 mL of n-Bu4NOH 1.5 M aqueous solution and 19.3 mL of DMSO (for an overall 0.125 M solution vs 4-iodotoluene) was prepared. Using Flow commander software, a continuous flow experiment was designed in order to control the flow stream of the pump matching 20 min of residence time (the flow stream was set at 0.50 mL/min). 37 mL of the reaction solution was injected (corresponding to 4.63 mmol of 4-iodotoluene that will be used to calculate the isolated yield; this method being used in order to maximise the reproducibility for the reported yield)using direct injection mode and the reagent stream was pumped into the 10 mL copper reactor (1.0 mm i.d.) at 150 °C. 2 X 8 bar back pressure regulators (BPR) were placed in series atthe end of the reactor, allowing safe heating of the solvent. 48 mL of the crude reaction solution was then collected into 100 mL glass vial. A reconditioning, consisting of 3 mL of DMF followed by 3 mL of a 10percent aqueous acetic acid solution, was run after the experiment in order to clean the reactor. The crude reaction solution was then acidified to pH = 1 with 2 N HCl. Water (150 mL) was added and the mixture was extracted with Et2O (3 X 150 mL). The combined organic layers were dried over anhydrous MgSO4, filtered and concentrated under vacuum. The crude mixture was purified by automated flash column chromatography using a 24 g column and a 30-80percent DCM/Hexanes gradient affording 406 mg of 2a (81percent yield).
Reference: [1] Synlett, 2014, vol. 25, # 10, p. 1409 - 1412
  • 8
  • [ 626-00-6 ]
  • [ 71-43-2 ]
  • [ 92-06-8 ]
  • [ 20442-79-9 ]
YieldReaction ConditionsOperation in experiment
85% at 20 - 110℃; for 48 h; Schlenk technique; Inert atmosphere General procedure: Aryl halide (0.5 mmol),vasicine (0.25 mmol) and KOt-Bu (2mmol) were added to Schlenk tube under nitrogen atmosphere at room temperature.Arene (4 ml) was added to reaction mixture using syringe. Sealed tube was thenstirred at 110°C. After cooling to room temperature the reaction mixture wasfiltered to remove inorganic salts. The solvent was evaporated using a rotaryevaporator. The product was purified from reaction mixture by silica gel columnchromatography using n-hexane/ethylacetate as eluent.
Reference: [1] Tetrahedron Letters, 2013, vol. 54, # 36, p. 4868 - 4871
  • 9
  • [ 626-00-6 ]
  • [ 24388-23-6 ]
  • [ 92-06-8 ]
  • [ 20442-79-9 ]
Reference: [1] Journal of Organic Chemistry, 2005, vol. 70, # 9, p. 3730 - 3733
  • 10
  • [ 626-39-1 ]
  • [ 626-00-6 ]
  • [ 626-44-8 ]
  • [ 149428-64-8 ]
Reference: [1] Journal of Organic Chemistry, 2000, vol. 65, # 22, p. 7575 - 7582
  • 11
  • [ 124-38-9 ]
  • [ 626-00-6 ]
  • [ 25487-66-5 ]
Reference: [1] European Journal of Organic Chemistry, 2008, # 18, p. 3171 - 3178
  • 12
  • [ 688-74-4 ]
  • [ 626-00-6 ]
  • [ 221037-98-5 ]
Reference: [1] Journal of the American Chemical Society, 1955, vol. 77, p. 4834,4837
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