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[ CAS No. 14135-38-7 ] {[proInfo.proName]}

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Chemical Structure| 14135-38-7
Chemical Structure| 14135-38-7
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Product Details of [ 14135-38-7 ]

CAS No. :14135-38-7 MDL No. :MFCD09029446
Formula : C12H8F2S2 Boiling Point : -
Linear Structure Formula :- InChI Key :BSLPHWROVJBMHX-UHFFFAOYSA-N
M.W : 254.32 Pubchem ID :14740277
Synonyms :

Calculated chemistry of [ 14135-38-7 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 64.51
TPSA : 50.6 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.8
Log Po/w (XLOGP3) : 4.61
Log Po/w (WLOGP) : 5.6
Log Po/w (MLOGP) : 5.22
Log Po/w (SILICOS-IT) : 4.5
Consensus Log Po/w : 4.55

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.68
Solubility : 0.00534 mg/ml ; 0.000021 mol/l
Class : Moderately soluble
Log S (Ali) : -5.4
Solubility : 0.00102 mg/ml ; 0.000004 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.7
Solubility : 0.00051 mg/ml ; 0.000002 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.52

Safety of [ 14135-38-7 ]

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

Application In Synthesis of [ 14135-38-7 ]

* 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 [ 14135-38-7 ]
  • Downstream synthetic route of [ 14135-38-7 ]

[ 14135-38-7 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 2557-78-0 ]
  • [ 14135-38-7 ]
YieldReaction ConditionsOperation in experiment
45% With C17H14O*Pd*C26H24P2S2 In melt at 100℃; for 6 h; Inert atmosphere; Green chemistry General procedure: The melt of catalyst (5 mole percent) and appropriate aryl thiophenol (1 equiv.) was stirred under N2 atmosphere at 100 °C for 6 hours. The progress of reaction was monitored by thin layer chromatography. After 6 hours the reaction mixture was diluted with ethyl acetate and filtered through a sintered glass funnel. The filtrate was further washed with brine (X 3) and dried over Na2SO4 and concentrated under reduced pressure. The oily mass obtained was purified by column chromatography using hexane afford the desired compounds 2a-k.
Reference: [1] Advanced Synthesis and Catalysis, 2015, vol. 357, # 10, p. 2180 - 2186
[2] Organic Letters, 2018, vol. 20, # 19, p. 6274 - 6278
[3] Tetrahedron Letters, 1990, vol. 31, # 35, p. 5007 - 5010
[4] Tetrahedron Letters, 2017, vol. 58, # 6, p. 527 - 530
[5] Patent: WO2007/39741, 2007, A1, . Location in patent: Page/Page column 33-34
[6] Tetrahedron Letters, 2015, vol. 56, # 29, p. 4305 - 4307
[7] Organic and Biomolecular Chemistry, 2014, vol. 12, # 47, p. 9557 - 9561
[8] ChemistryOpen, 2016, vol. 5, # 4, p. 315 - 318
[9] Chemical Communications, 2017, vol. 53, # 90, p. 12197 - 12200
  • 2
  • [ 348-52-7 ]
  • [ 14135-38-7 ]
YieldReaction ConditionsOperation in experiment
69% With carbon disulfide; cycl-isopropylidene malonate; triethylamine; copper(l) chloride In N,N-dimethyl-formamide at 100℃; for 4 h; Inert atmosphere General procedure: A mixture of Meldrum’s acid (1 mmol) and Et3N (2 mmol) in DMF was stirred for 15 min at r.t. Then, CS2 (1 mmol) was added and stirred for 15 min. Then, the obtained mixture was added to a stirred solution of aryl halide (1 mmol) and CuCl (0.1 mmol) in DMF (2 ml), and heated at 100 C for 4h. When the reaction was completed (TLC), the mixture was extracted with CH2Cl2 (3 3ml) and H2O (3ml). The organic layer was separated and dried (Na2SO4) and the solvent was evaporated in vacuo to give the diaryl disulfide. The product was purified by column chromatography on silica gel (EtOAc / Petroleum ether, 1:4).
Reference: [1] Tetrahedron Letters, 2016, vol. 57, # 5, p. 559 - 562
  • 3
  • [ 2557-78-0 ]
  • [ 1259375-01-3 ]
  • [ 1259375-10-4 ]
  • [ 14135-38-7 ]
Reference: [1] Chinese Journal of Chemistry, 2010, vol. 28, # 9, p. 1623 - 1629
  • 4
  • [ 2924-28-9 ]
  • [ 14135-38-7 ]
Reference: [1] Journal of Organometallic Chemistry, 1967, vol. 7, p. 357 - 359
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