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[ CAS No. 40133-22-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 40133-22-0
Chemical Structure| 40133-22-0
Chemical Structure| 40133-22-0
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Product Details of [ 40133-22-0 ]

CAS No. :40133-22-0 MDL No. :MFCD05664340
Formula : C10H7BrS Boiling Point : -
Linear Structure Formula :- InChI Key :XKOJJKOSNQXQGP-UHFFFAOYSA-N
M.W :239.13 Pubchem ID :7018298
Synonyms :

Calculated chemistry of [ 40133-22-0 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 57.46
TPSA : 28.24 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) : -4.61 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.69
Log Po/w (XLOGP3) : 4.43
Log Po/w (WLOGP) : 4.18
Log Po/w (MLOGP) : 3.65
Log Po/w (SILICOS-IT) : 4.9
Consensus Log Po/w : 3.97

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.73
Solubility : 0.0045 mg/ml ; 0.0000188 mol/l
Class : Moderately soluble
Log S (Ali) : -4.74
Solubility : 0.00434 mg/ml ; 0.0000181 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.04
Solubility : 0.00217 mg/ml ; 0.00000908 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.95

Safety of [ 40133-22-0 ]

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 [ 40133-22-0 ]

* 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 [ 40133-22-0 ]
  • Downstream synthetic route of [ 40133-22-0 ]

[ 40133-22-0 ] Synthesis Path-Upstream   1~17

  • 1
  • [ 589-87-7 ]
  • [ 193978-23-3 ]
  • [ 40133-22-0 ]
YieldReaction ConditionsOperation in experiment
74.6% With tetrakis(triphenylphosphine) palladium(0); sodium carbonate In tetrahydrofuran; water; toluene for 5 h; Reflux A mixture of 1-bromo-4-iodobenzene (2.0 g, 7.07 mmol), 4,4,5,5-tetramethyl-2-(thiophen-2-yl)-1,3,2-dioxaborolane (2.97 g, 14.1 mmol), Pd(PPh34 (408 mg, 0.35 mmol), and Na2CO3 (1.49 g, 14.1 mmol) were dissolved in toluene (40 mL), THF (15 mL), and H2O (15 mL) and the reaction mixture was refluxed for 5 h. After completion of the reaction (indicated by TLC), the solvent was removed under vacuum, H2O (30 mL) and CH2Cl2 (40 mL) were added. The organic layer was separated and dried on anhydrous MgSO4. The solvent was removed under reduced pressure. Then the crude product was purified by flash column chromatography on silica gel to give 2-(4-bromophenyl) thiophene (1.26 g, 74.6percent). Spectral data matched well with values reported in the literature.27 1HNMR (400 MHz, CDCl3: 7.48 (d, 3.6 Hz, 4 H), 7.29(d, 4.4 Hz, 2 H), 7.07 (dt, 1.4, 4.4 Hz, 1 H).
Reference: [1] Journal of Nanoscience and Nanotechnology, 2016, vol. 16, # 1, p. 910 - 919
[2] ChemPlusChem, 2017, vol. 82, # 5, p. 742 - 749
  • 2
  • [ 1509927-77-8 ]
  • [ 40133-22-0 ]
Reference: [1] Organic Letters, 2014, vol. 16, # 1, p. 302 - 305
  • 3
  • [ 188290-36-0 ]
  • [ 673-40-5 ]
  • [ 40133-22-0 ]
Reference: [1] Chemistry - A European Journal, 2018, vol. 24, # 67, p. 17651 - 17655
[2] RSC Advances, 2013, vol. 3, # 45, p. 23377 - 23388
[3] ACS Catalysis, 2015, vol. 5, # 6, p. 3900 - 3904
[4] Journal of Organic Chemistry, 1984, vol. 49, # 9, p. 1594 - 1603
[5] European Journal of Organic Chemistry, 2017, vol. 2017, # 46, p. 6986 - 6990
[6] European Journal of Organic Chemistry, 2017, vol. 2017, # 15, p. 2104 - 2107
[7] Chemical Communications, 2017, vol. 53, # 53, p. 7226 - 7229
[8] Chemistry of Materials, 2013, vol. 25, # 1, p. 90 - 97
[9] RSC Advances, 2017, vol. 7, # 73, p. 46132 - 46138
  • 4
  • [ 188290-36-0 ]
  • [ 106-40-1 ]
  • [ 40133-22-0 ]
Reference: [1] Chemistry - A European Journal, 2015, vol. 21, # 37, p. 12894 - 12898
[2] Chemical Communications, 2016, vol. 52, # 38, p. 6431 - 6434
[3] Journal of Materials Chemistry A, 2017, vol. 5, # 47, p. 24920 - 24928
  • 5
  • [ 1509927-68-7 ]
  • [ 40133-22-0 ]
Reference: [1] Organic Letters, 2014, vol. 16, # 1, p. 302 - 305
  • 6
  • [ 6165-68-0 ]
  • [ 589-87-7 ]
  • [ 40133-22-0 ]
Reference: [1] Journal of Physical Chemistry B, 2001, vol. 105, # 37, p. 8845 - 8860
  • 7
  • [ 589-87-7 ]
  • [ 5713-61-1 ]
  • [ 40133-22-0 ]
Reference: [1] Angewandte Chemie - International Edition, 2019, vol. 58, # 1, p. 211 - 215[2] Angew. Chem., 2019, vol. 131, # 1, p. 217 - 221,5
  • 8
  • [ 589-87-7 ]
  • [ 54663-78-4 ]
  • [ 40133-22-0 ]
Reference: [1] Tetrahedron Letters, 2006, vol. 47, # 4, p. 599 - 603
  • 9
  • [ 3437-95-4 ]
  • [ 5467-74-3 ]
  • [ 40133-22-0 ]
Reference: [1] Journal of Heterocyclic Chemistry, 2000, vol. 37, # 2, p. 281 - 286
  • 10
  • [ 188290-36-0 ]
  • [ 5467-74-3 ]
  • [ 40133-22-0 ]
Reference: [1] Journal of Organic Chemistry, 2003, vol. 68, # 2, p. 578 - 580
  • 11
  • [ 375826-25-8 ]
  • [ 40133-22-0 ]
Reference: [1] Journal of Organic Chemistry, 2001, vol. 66, # 23, p. 7925 - 7929
  • 12
  • [ 1861-48-9 ]
  • [ 40133-22-0 ]
Reference: [1] Organic Letters, 2014, vol. 16, # 1, p. 302 - 305
  • 13
  • [ 106-40-1 ]
  • [ 40133-22-0 ]
Reference: [1] European Journal of Organic Chemistry, 2017, vol. 2017, # 46, p. 6986 - 6990
[2] Chemistry - A European Journal, 2018, vol. 24, # 67, p. 17651 - 17655
  • 14
  • [ 188290-36-0 ]
  • [ 622-88-8 ]
  • [ 40133-22-0 ]
Reference: [1] Tetrahedron, 2002, vol. 58, # 40, p. 8055 - 8058
  • 15
  • [ 649569-54-0 ]
  • [ 40133-22-0 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2003, vol. 11, # 22, p. 4729 - 4742
  • 16
  • [ 4559-96-0 ]
  • [ 40133-22-0 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2003, vol. 11, # 22, p. 4729 - 4742
  • 17
  • [ 188290-36-0 ]
  • [ 5467-74-3 ]
  • [ 40133-22-0 ]
  • [ 20608-85-9 ]
Reference: [1] Chemical Communications, 2011, vol. 47, # 42, p. 11671 - 11673
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