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[ CAS No. 1711-02-0 ] {[proInfo.proName]}

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Chemical Structure| 1711-02-0
Chemical Structure| 1711-02-0
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Product Details of [ 1711-02-0 ]

CAS No. :1711-02-0 MDL No. :MFCD00001058
Formula : C7H4ClIO Boiling Point : -
Linear Structure Formula :- InChI Key :NJAKCIUOTIPYED-UHFFFAOYSA-N
M.W : 266.46 Pubchem ID :74373
Synonyms :

Calculated chemistry of [ 1711-02-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.34
TPSA : 17.07 Ų

Pharmacokinetics

GI absorption : High
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) : -5.09 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.07
Log Po/w (XLOGP3) : 4.0
Log Po/w (WLOGP) : 2.67
Log Po/w (MLOGP) : 2.94
Log Po/w (SILICOS-IT) : 3.3
Consensus Log Po/w : 3.0

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.39
Solubility : 0.0109 mg/ml ; 0.0000407 mol/l
Class : Moderately soluble
Log S (Ali) : -4.06
Solubility : 0.0232 mg/ml ; 0.000087 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.91
Solubility : 0.0326 mg/ml ; 0.000122 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.77

Safety of [ 1711-02-0 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:3261
Hazard Statements:H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1711-02-0 ]

* 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 [ 1711-02-0 ]
  • Downstream synthetic route of [ 1711-02-0 ]

[ 1711-02-0 ] Synthesis Path-Upstream   1~12

  • 1
  • [ 3437-95-4 ]
  • [ 100-20-9 ]
  • [ 5271-67-0 ]
  • [ 1711-02-0 ]
Reference: [1] Journal of the American Chemical Society, 2018, vol. 140, # 32, p. 10140 - 10144
  • 2
  • [ 3058-39-7 ]
  • [ 100-20-9 ]
  • [ 6068-72-0 ]
  • [ 1711-02-0 ]
Reference: [1] Journal of the American Chemical Society, 2018, vol. 140, # 32, p. 10140 - 10144
  • 3
  • [ 1711-02-0 ]
  • [ 26171-23-3 ]
Reference: [1] Journal of Labelled Compounds and Radiopharmaceuticals, 2017, vol. 60, # 4, p. 213 - 220
[2] Journal of Labelled Compounds and Radiopharmaceuticals, 2017, vol. 60, # 4, p. 213 - 220
  • 4
  • [ 90-14-2 ]
  • [ 100-20-9 ]
  • [ 1711-02-0 ]
  • [ 879-18-5 ]
Reference: [1] Journal of the American Chemical Society, 2018, vol. 140, # 32, p. 10140 - 10144
  • 5
  • [ 625-95-6 ]
  • [ 100-20-9 ]
  • [ 1711-02-0 ]
  • [ 1711-06-4 ]
Reference: [1] Journal of the American Chemical Society, 2018, vol. 140, # 32, p. 10140 - 10144
  • 6
  • [ 1711-02-0 ]
  • [ 2208-05-1 ]
Reference: [1] Organic Letters, 2006, vol. 8, # 5, p. 931 - 934
  • 7
  • [ 64-17-5 ]
  • [ 1711-02-0 ]
  • [ 51934-41-9 ]
Reference: [1] Journal of the Chemical Society. Perkin Transactions 2, 2001, # 9, p. 1620 - 1630
  • 8
  • [ 141-78-6 ]
  • [ 1711-02-0 ]
  • [ 63131-30-6 ]
Reference: [1] European Journal of Medicinal Chemistry, 2017, vol. 126, p. 1118 - 1128
  • 9
  • [ 1711-02-0 ]
  • [ 75-65-0 ]
  • [ 120363-13-5 ]
YieldReaction ConditionsOperation in experiment
100% at 90℃; for 28 h; To a suspension of 4-iodobenzoic acid (2.00 g, 8.06 mmol) in toluene (16 mL)Thionyl chloride (4 mL) was added at room temperature, and the mixture was stirred under heating reflux for 2 hours.After returning the reaction solution to room temperature,By concentration under reduced pressure,A crude product of 4-iodobenzoyl chloride was obtained.Tert-Butyl alcohol (7.71 mL, 80.6 mmol) and 4- (dimethylamino) pyridine (99 mg, 0.806 mmol) were added at room temperature to a solution of crude 4-iodobenzoyl chloride in pyridine (16 mL)Followed by stirring at 90 ° C. for 28 hours.To the reaction solution was added a saturated aqueous sodium hydrogen carbonate solution at 0 ° C.,And extracted with ethyl acetate.The organic layer was dried over anhydrous sodium sulfate and concentrated under reduced pressure.The resulting crude product was purified by column chromatography (hexane: ethyl acetate = 50: 1) to obtain a colorless oil of tert-butyl 4-iodobenzoate (2.45 g, yield: quantitative) .
Reference: [1] Patent: JP2015/848, 2015, A, . Location in patent: Paragraph 0215-0217
  • 10
  • [ 865-47-4 ]
  • [ 1711-02-0 ]
  • [ 120363-13-5 ]
Reference: [1] Journal of the American Chemical Society, 2015, vol. 137, # 10, p. 3585 - 3591
  • 11
  • [ 1711-02-0 ]
  • [ 111291-97-5 ]
Reference: [1] Journal of the American Chemical Society, 2015, vol. 137, # 10, p. 3585 - 3591
  • 12
  • [ 1711-02-0 ]
  • [ 100-51-6 ]
  • [ 136618-42-3 ]
Reference: [1] Journal of Organic Chemistry, 1994, vol. 59, # 23, p. 7096 - 7098
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