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[ CAS No. 858854-82-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 858854-82-7
Chemical Structure| 858854-82-7
Chemical Structure| 858854-82-7
Structure of 858854-82-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 858854-82-7 ]

CAS No. :858854-82-7 MDL No. :MFCD08166414
Formula : C6H4ClIO Boiling Point : -
Linear Structure Formula :- InChI Key :CBGCAUCBOPFLFN-UHFFFAOYSA-N
M.W : 254.45 Pubchem ID :12175702
Synonyms :

Calculated chemistry of [ 858854-82-7 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.19
TPSA : 20.23 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) : -5.84 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.89
Log Po/w (XLOGP3) : 2.84
Log Po/w (WLOGP) : 2.65
Log Po/w (MLOGP) : 2.99
Log Po/w (SILICOS-IT) : 2.99
Consensus Log Po/w : 2.67

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.7
Solubility : 0.0508 mg/ml ; 0.000199 mol/l
Class : Soluble
Log S (Ali) : -2.92
Solubility : 0.304 mg/ml ; 0.00119 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.39
Solubility : 0.103 mg/ml ; 0.000405 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.97

Safety of [ 858854-82-7 ]

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 [ 858854-82-7 ]

* 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 [ 858854-82-7 ]
  • Downstream synthetic route of [ 858854-82-7 ]

[ 858854-82-7 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 863870-77-3 ]
  • [ 858854-82-7 ]
YieldReaction ConditionsOperation in experiment
100% at 25℃; for 2 h; Inert atmosphere; Reflux (c) Step 3
Sodium hydroxide (32.0 g, 800 mmol) was added at 25° C. to 400 mL of an ethanol solution of 3-chloro-2-iodophenyl N,N-diethylcarbamate (57.0 g, 161 mmol), and the reaction solution was heated and refluxed for two hours.
The ethanol was distilled off under reduced pressure, and the residue was dissolved in 400 mL of water and extracted by petroleum ether.
The water layer was neutralized by 2N hydrochloric acid, and extracted by ethyl acetate.
The combined organic layers were washed with (saturated) brine, dried with anhydrous sodium sulfate, and the solvent was distilled off under reduced pressure to obtain 3-chloro-2-iodophenol (41.0 g, quantitative).
1H NMR (400 MHz, CDCl3) δ 5.58 (brs, 1H), 6.90 (dd, J=1.2, 8.4 Hz, 1H), 7.06 (dd, J=1.2, 8.0 Hz, 1H), 7.21 (t, J=8.0 Hz, 1H).
Reference: [1] Patent: US2017/145005, 2017, A1, . Location in patent: Paragraph 0368; 0375; 0376; 0377
[2] Journal of Organic Chemistry, 2005, vol. 70, # 16, p. 6548 - 6551
[3] Journal of Organic Chemistry, 2007, vol. 72, # 14, p. 5113 - 5118
[4] Organic and Biomolecular Chemistry, 2010, vol. 8, # 17, p. 3860 - 3864
[5] Journal of Organic Chemistry, 2011, vol. 76, # 9, p. 3416 - 3437
[6] Patent: US2008/114167, 2008, A1, . Location in patent: Page/Page column 172
  • 2
  • [ 159390-33-7 ]
  • [ 858854-82-7 ]
Reference: [1] Journal of Organic Chemistry, 2007, vol. 72, # 14, p. 5113 - 5118
[2] Journal of Organic Chemistry, 2005, vol. 70, # 16, p. 6548 - 6551
[3] Journal of Organic Chemistry, 2011, vol. 76, # 9, p. 3416 - 3437
[4] Patent: US2008/114167, 2008, A1,
[5] Patent: US2017/145005, 2017, A1,
  • 3
  • [ 108-43-0 ]
  • [ 858854-82-7 ]
Reference: [1] Journal of Organic Chemistry, 2005, vol. 70, # 16, p. 6548 - 6551
[2] Tetrahedron, 2016, vol. 72, # 34, p. 5208 - 5220
[3] Patent: US2008/114167, 2008, A1,
[4] Patent: US2017/145005, 2017, A1,
  • 4
  • [ 791642-67-6 ]
  • [ 858854-82-7 ]
Reference: [1] Organic and Biomolecular Chemistry, 2010, vol. 8, # 17, p. 3860 - 3864
[2] Journal of Organic Chemistry, 2011, vol. 76, # 9, p. 3416 - 3437
  • 5
  • [ 2845-89-8 ]
  • [ 858854-82-7 ]
Reference: [1] Journal of Organic Chemistry, 2011, vol. 76, # 9, p. 3416 - 3437
  • 6
  • [ 91105-99-6 ]
  • [ 858854-82-7 ]
Reference: [1] Tetrahedron, 2016, vol. 72, # 34, p. 5208 - 5220
  • 7
  • [ 56962-00-6 ]
  • [ 858854-82-7 ]
Reference: [1] Journal of the Chemical Society, 1930, p. 1419,1423
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