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[ CAS No. 17849-38-6 ] {[proInfo.proName]}

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Chemical Structure| 17849-38-6
Chemical Structure| 17849-38-6
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Product Details of [ 17849-38-6 ]

CAS No. :17849-38-6 MDL No. :MFCD00004604
Formula : C7H7ClO Boiling Point : -
Linear Structure Formula :- InChI Key :MBYQPPXEXWRMQC-UHFFFAOYSA-N
M.W : 142.58 Pubchem ID :28810
Synonyms :

Calculated chemistry of [ 17849-38-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 37.58
TPSA : 20.23 Ų

Pharmacokinetics

GI absorption : High
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) : -5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.85
Log Po/w (XLOGP3) : 1.77
Log Po/w (WLOGP) : 1.68
Log Po/w (MLOGP) : 2.14
Log Po/w (SILICOS-IT) : 2.33
Consensus Log Po/w : 1.95

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.27
Solubility : 0.772 mg/ml ; 0.00541 mol/l
Class : Soluble
Log S (Ali) : -1.81
Solubility : 2.19 mg/ml ; 0.0154 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.82
Solubility : 0.217 mg/ml ; 0.00152 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 17849-38-6 ]

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 [ 17849-38-6 ]

* 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 [ 17849-38-6 ]
  • Downstream synthetic route of [ 17849-38-6 ]

[ 17849-38-6 ] Synthesis Path-Upstream   1~16

  • 1
  • [ 17849-38-6 ]
  • [ 1692-25-7 ]
  • [ 176690-44-1 ]
Reference: [1] Dalton Transactions, 2014, vol. 43, # 26, p. 10235 - 10247
  • 2
  • [ 17849-38-6 ]
  • [ 301359-45-5 ]
Reference: [1] Letters in Organic Chemistry, 2018, vol. 15, # 4, p. 241 - 245
  • 3
  • [ 17849-38-6 ]
  • [ 611-19-8 ]
Reference: [1] Journal of the Chemical Society, 1935, p. 1815,1818
[2] Recueil des Travaux Chimiques des Pays-Bas, 1922, vol. 41, p. 307
[3] Australian Journal of Chemistry, 1970, vol. 23, p. 329 - 339
[4] Journal of Pharmaceutical Sciences, 1984, vol. 73, # 3, p. 374 - 377
  • 4
  • [ 17849-38-6 ]
  • [ 609-65-4 ]
  • [ 611-19-8 ]
Reference: [1] Angewandte Chemie - International Edition, 2016, vol. 55, # 34, p. 10145 - 10149[2] Angew. Chem., 2016, vol. 128, # 34, p. 10300 - 10304,5
  • 5
  • [ 95-49-8 ]
  • [ 59-50-7 ]
  • [ 17849-38-6 ]
  • [ 3260-87-5 ]
  • [ 615-62-3 ]
  • [ 608-26-4 ]
  • [ 87-64-9 ]
Reference: [1] ChemCatChem, 2017, vol. 9, # 13, p. 2512 - 2522
[2] ChemCatChem, 2017, vol. 9, # 13, p. 2512 - 2522
  • 6
  • [ 17849-38-6 ]
  • [ 2698-41-1 ]
Reference: [1] Journal of Labelled Compounds and Radiopharmaceuticals, 1978, vol. 14, # 1, p. 141 - 148
[2] RSC Advances, 2015, vol. 5, # 99, p. 81415 - 81428
  • 7
  • [ 83-38-5 ]
  • [ 15258-73-8 ]
  • [ 17849-38-6 ]
Reference: [1] Catalysis Communications, 2016, vol. 87, p. 78 - 81
  • 8
  • [ 17849-38-6 ]
  • [ 2856-63-5 ]
Reference: [1] Australian Journal of Chemistry, 1970, vol. 23, p. 329 - 339
  • 9
  • [ 17849-38-6 ]
  • [ 75-05-8 ]
  • [ 7315-17-5 ]
Reference: [1] Organic Letters, 2011, vol. 13, # 15, p. 4084 - 4087
  • 10
  • [ 95-49-8 ]
  • [ 59-50-7 ]
  • [ 17849-38-6 ]
  • [ 3260-87-5 ]
  • [ 615-62-3 ]
  • [ 608-26-4 ]
  • [ 87-64-9 ]
Reference: [1] ChemCatChem, 2017, vol. 9, # 13, p. 2512 - 2522
[2] ChemCatChem, 2017, vol. 9, # 13, p. 2512 - 2522
  • 11
  • [ 95-49-8 ]
  • [ 59-50-7 ]
  • [ 17849-38-6 ]
  • [ 3260-87-5 ]
  • [ 615-62-3 ]
  • [ 608-26-4 ]
Reference: [1] Journal of Physical Chemistry, 1994, vol. 98, # 37, p. 9158 - 9164
  • 12
  • [ 64-17-5 ]
  • [ 17849-38-6 ]
  • [ 7335-25-3 ]
YieldReaction ConditionsOperation in experiment
80% With 1H-imidazole; tert.-butylhydroperoxide; tetra-(n-butyl)ammonium iodide In water at 80℃; for 10 h; Green chemistry General procedure: To a mixture of benzyl alcohol (108 mg, 1.0 mmol) and TBHP(180 mg, 2.0 mmol) in water (3 ml), the catalyst TBAI (73.8 mg,0.2 mmol), imidazole (136 mg, 2.0 mmol), and MeOH (2 ml)were added, and the mixture was stirred at 80 °C for 8 h. Theprogress of the reaction was monitored by TLC. After completionof reaction, the reaction mixture was cooled to room temperature.Then MeOH was distilled out, and the organic productwas extracted with ethyl acetate (3 × 10 ml), repeatedly washedwith distilled water (4 × 5 ml) to remove the unreacted TBHP,dried with anhydrous sodium sulfate, and the solvent was evaporatedunder reduced pressure to afford methyl benzoate (112mg, yield 82percent).
Reference: [1] Synlett, 2018, vol. 29, # 16, p. 2208 - 2212
  • 13
  • [ 17849-38-6 ]
  • [ 41570-61-0 ]
Reference: [1] Chemical Communications, 2015, vol. 51, # 82, p. 15133 - 15136
  • 14
  • [ 95-49-8 ]
  • [ 59-50-7 ]
  • [ 17849-38-6 ]
  • [ 3260-87-5 ]
  • [ 615-62-3 ]
  • [ 608-26-4 ]
  • [ 87-64-9 ]
Reference: [1] ChemCatChem, 2017, vol. 9, # 13, p. 2512 - 2522
[2] ChemCatChem, 2017, vol. 9, # 13, p. 2512 - 2522
  • 15
  • [ 95-49-8 ]
  • [ 59-50-7 ]
  • [ 17849-38-6 ]
  • [ 3260-87-5 ]
  • [ 615-62-3 ]
  • [ 608-26-4 ]
Reference: [1] Journal of Physical Chemistry, 1994, vol. 98, # 37, p. 9158 - 9164
  • 16
  • [ 17849-38-6 ]
  • [ 54613-99-9 ]
Reference: [1] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1980, vol. 19, # 1, p. 62 - 64