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[ CAS No. 1195-14-8 ] {[proInfo.proName]}

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Chemical Structure| 1195-14-8
Chemical Structure| 1195-14-8
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Product Details of [ 1195-14-8 ]

CAS No. :1195-14-8 MDL No. :MFCD00216250
Formula : C9H8S Boiling Point : -
Linear Structure Formula :- InChI Key :BLZKSRBAQDZAIX-UHFFFAOYSA-N
M.W : 148.23 Pubchem ID :70952
Synonyms :

Calculated chemistry of [ 1195-14-8 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.11
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 46.79
TPSA : 28.24 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.27
Log Po/w (XLOGP3) : 3.71
Log Po/w (WLOGP) : 3.21
Log Po/w (MLOGP) : 2.96
Log Po/w (SILICOS-IT) : 4.17
Consensus Log Po/w : 3.26

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.76
Solubility : 0.0256 mg/ml ; 0.000173 mol/l
Class : Soluble
Log S (Ali) : -3.99
Solubility : 0.015 mg/ml ; 0.000101 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.71
Solubility : 0.029 mg/ml ; 0.000195 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.61

Safety of [ 1195-14-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P270-P301+P312-P330-P403-P501 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1195-14-8 ]

* 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 [ 1195-14-8 ]
  • Downstream synthetic route of [ 1195-14-8 ]

[ 1195-14-8 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 569650-91-5 ]
  • [ 15719-64-9 ]
  • [ 1195-14-8 ]
  • [ 17890-56-1 ]
  • [ 17375-82-5 ]
  • [ 75894-07-4 ]
Reference: [1] Journal of the American Chemical Society, 1952, vol. 74, p. 766
  • 2
  • [ 1195-14-8 ]
  • [ 10243-15-9 ]
YieldReaction ConditionsOperation in experiment
96% With bromine; sodium acetate In chloroform at 20℃; for 20 h; A solution of Br2 (2.10 mL, 6.55 g, 41.5 mmol, 1.02 equiv) inCHCl3 (60 mL) was slowly added to a solution of 5 (6.00 g, 40.8mmol, 1.00 equiv) in CHCl3 (300 mL) over 5 h at r.t. The mixturewas stirred for 15 h at r. t., quenched with sat. aq Na2SO3 (50mL), and extracted with CH2Cl2 (4 × 100 mL). The combinedorganic layers were washed with sat. aq NaCl (2 × 100 mL),dried over Na2SO4, and the solvents were removed in vacuo.Purification by flash chromatography (silica, hexane) gave 6 asa colourless solid in 96percent yield (8.68 g, 38.2 mmol). TLC (SiO2,hexane): Rf = 0.25. 1H NMR (400 MHz, DMSO-d6): δ = 8.00–7.94(m, 1 H), 7.68–7.63 (m, 1 H), 7.51–7.38 (m, 2 H), 2.54 (s, 3 H) ppm. 13C NMR (101 MHz, DMSO-d6): δ = 137.62, 136.57, 135.65,125.38, 125.14, 122.75, 121.92, 105.78, 15.17 ppm. MS (EI): m/z[M] + calcd for C9H7BrS: 225.9448; found: 225.9446.
86% for 24 h; Cooling with ice Under ice-water bath conditions, the compound of formula 3 (2.67 g, 18 mmol)As raw materials dissolved in acetic acid, stirring slowly and evenly addedBromosuccinimide (3.20 g, 18 mmol) was added and the reaction was continued for an additional 24 h with an ice bath. The reaction was quenched with water and the organic phase and the aqueous phase were separated. The aqueous phase was neutralized with sodium hydroxide and extracted with methylene chloride , Before and after the merger of the organic phase, then saturatedSodium carbonate solution three times, dried over anhydrous sodium sulfate,Silica gel column chromatography with petroleum ether to give 3.52 g of a white solid,Yield: 86percent.
55% With N-Bromosuccinimide In tetrahydrofuran at -0.16℃; Compound 5b was prepared by an analogous methodsimilar to that used for 5a and obtained as a light yellow liquid in 55percent yield.1H NMR (400 MHz, CDCl3, TMS): δ2.56 (s, 3H, –CH3), 7.33 (t, 1H, phenyl–H, J = 8.0 Hz), 7.41 (t, 1H, phenyl–H, J = 8.0 Hz), 7.72 (t, 2H, phenyl–H, J = 8.0 Hz)
Reference: [1] Tetrahedron, 2007, vol. 63, # 38, p. 9482 - 9487
[2] Synlett, 2017, vol. 28, # 12, p. 1422 - 1426
[3] Chemistry - A European Journal, 2016, vol. 22, # 3, p. 1070 - 1075
[4] Chemistry - A European Journal, 2014, vol. 20, # 44, p. 14524 - 14530
[5] Chemistry - A European Journal, 2015, vol. 21, # 8, p. 3174 - 3177
[6] Organic Letters, 2015, vol. 17, # 12, p. 2886 - 2889
[7] Patent: CN106905312, 2017, A, . Location in patent: Paragraph 0016; 0034; 0038
[8] Chemical Communications, 2009, # 42, p. 6460 - 6462
[9] Tetrahedron Letters, 2013, vol. 54, # 39, p. 5307 - 5310
[10] Journal of the American Chemical Society, 1953, vol. 75, p. 3278
[11] Patent: US2012/53347, 2012, A1, . Location in patent: Page/Page column 66-67
[12] Patent: US2012/184510, 2012, A1, . Location in patent: Page/Page column 67
[13] RSC Advances, 2013, vol. 3, # 46, p. 24146 - 24153
[14] Chemistry - A European Journal, 2015, vol. 21, # 23, p. 8471 - 8482
[15] Patent: WO2007/134107, 2007, A2, . Location in patent: Page/Page column 204
  • 3
  • [ 569650-91-5 ]
  • [ 15719-64-9 ]
  • [ 1195-14-8 ]
  • [ 17890-56-1 ]
  • [ 17375-82-5 ]
  • [ 75894-07-4 ]
Reference: [1] Journal of the American Chemical Society, 1952, vol. 74, p. 766
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