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[ CAS No. 898566-17-1 ] {[proInfo.proName]}

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Chemical Structure| 898566-17-1
Chemical Structure| 898566-17-1
Structure of 898566-17-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 898566-17-1 ]

CAS No. :898566-17-1 MDL No. :MFCD12405593
Formula : C18H14FIS Boiling Point : -
Linear Structure Formula :- InChI Key :MGXZKAYHSITHMW-UHFFFAOYSA-N
M.W : 408.27 Pubchem ID :45789954
Synonyms :

Calculated chemistry of [ 898566-17-1 ]

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 17
Fraction Csp3 : 0.11
Num. rotatable bonds : 3
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 96.85
TPSA : 28.24 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.29 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.79
Log Po/w (XLOGP3) : 6.34
Log Po/w (WLOGP) : 6.48
Log Po/w (MLOGP) : 5.92
Log Po/w (SILICOS-IT) : 7.97
Consensus Log Po/w : 6.1

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -6.77
Solubility : 0.0000699 mg/ml ; 0.000000171 mol/l
Class : Poorly soluble
Log S (Ali) : -6.72
Solubility : 0.0000772 mg/ml ; 0.000000189 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -8.64
Solubility : 0.000000944 mg/ml ; 0.0000000023 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.06

Safety of [ 898566-17-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 898566-17-1 ]

* 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 [ 898566-17-1 ]
  • Downstream synthetic route of [ 898566-17-1 ]

[ 898566-17-1 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 1030825-20-7 ]
  • [ 898566-17-1 ]
YieldReaction ConditionsOperation in experiment
94.9 g With copper(l) iodide; sodium iodide; N,N`-dimethylethylenediamine In diethylene glycol dimethyl ether; toluene for 36 h; Inert atmosphere; Reflux 10098] 2-(5-Bromo-2-methylbenzyl)-5-(4-fluorophenyl)thiophene (100 g; see WO 2005/012326 pamphlet) was dissolved in toluene (300 mL) at room temperature under N2 atmosphere. Sodium iodide (83 g), copper (I) iodide (2.64 g), N,N’-dimethyl ethylenediamine (2.94 mL) and diglyme (50 mL) was added to the mixture at room temperature. The reaction mixture was heated to reflux temperature and stirred for 36 hours. Ethyl acetate (300 mL) was added to the mixture at 40° C. and the mixture was filtered using activated carbon pre-coated filtet The filtrate was washed and then evaporated. The resulting residue was suspended in methanol (426 mL) at reflux temperature for 75 minutes. The resulting slurry was cooled to 25° C. and stirred for 1 hout The precipitate was filtered and washed with methanol, then dried at 50° C. in vacuo to give 2-(5-iodo-2-methylbenzyl)-5-(4-fluorophenyl) thiophene (94.9 g) as white crystals. mlz (APCI), 409 (M+ H);mp 109-110° C.
Reference: [1] Patent: WO2009/35969, 2009, A1, . Location in patent: Page/Page column 77
[2] Patent: US2010/99883, 2010, A1, . Location in patent: Page/Page column 43
[3] Patent: US2016/228375, 2016, A1, . Location in patent: Paragraph 0097; 0098
  • 2
  • [ 58861-48-6 ]
  • [ 108440-70-6 ]
  • [ 898566-17-1 ]
Reference: [1] Patent: CN103980263, 2016, B, . Location in patent: Paragraph 0035; 0043; 0051
[2] Patent: US2010/99883, 2010, A1, . Location in patent: Page/Page column 40-41
  • 3
  • [ 54811-38-0 ]
  • [ 898566-17-1 ]
Reference: [1] Patent: CN103980263, 2016, B,
[2] Patent: CN103570671, 2016, B,
[3] Organic Process Research and Development, 2018, vol. 22, # 1, p. 27 - 39
  • 4
  • [ 108440-70-6 ]
  • [ 898566-17-1 ]
Reference: [1] Patent: CN103570671, 2016, B,
[2] Organic Process Research and Development, 2018, vol. 22, # 1, p. 27 - 39
  • 5
  • [ 460-00-4 ]
  • [ 898566-17-1 ]
Reference: [1] Patent: CN104418834, 2017, B,
  • 6
  • [ 462-06-6 ]
  • [ 898566-17-1 ]
Reference: [1] Patent: CN107556287, 2018, A,
  • 7
  • [ 366-77-8 ]
  • [ 898566-17-1 ]
Reference: [1] Patent: CN107556287, 2018, A,
  • 8
  • [ 58861-48-6 ]
  • [ 898566-17-1 ]
Reference: [1] Patent: CN107556287, 2018, A,
  • 9
  • [ 118-90-1 ]
  • [ 898566-17-1 ]
Reference: [1] Patent: CN103980263, 2016, B,
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