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[ CAS No. 31161-46-3 ] {[proInfo.proName]}

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Chemical Structure| 31161-46-3
Chemical Structure| 31161-46-3
Structure of 31161-46-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 31161-46-3 ]

Related Doc. of [ 31161-46-3 ]

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Product Citations

Product Details of [ 31161-46-3 ]

CAS No. :31161-46-3 MDL No. :MFCD03086026
Formula : C11H7BrOS Boiling Point : -
Linear Structure Formula :- InChI Key :DHPVOIIUHSEYJY-UHFFFAOYSA-N
M.W : 267.14 Pubchem ID :298604
Synonyms :

Calculated chemistry of [ 31161-46-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 61.89
TPSA : 45.31 ?2

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) : -4.88 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.48
Log Po/w (XLOGP3) : 4.3
Log Po/w (WLOGP) : 3.74
Log Po/w (MLOGP) : 2.78
Log Po/w (SILICOS-IT) : 4.72
Consensus Log Po/w : 3.6

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.65
Solubility : 0.00592 mg/ml ; 0.0000221 mol/l
Class : Moderately soluble
Log S (Ali) : -4.96
Solubility : 0.0029 mg/ml ; 0.0000108 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.99
Solubility : 0.00277 mg/ml ; 0.0000104 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.42

Safety of [ 31161-46-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302+H312+H332-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 31161-46-3 ]

* 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.

  • Downstream synthetic route of [ 31161-46-3 ]

[ 31161-46-3 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 1003-09-4 ]
  • [ 98-88-4 ]
  • [ 31161-46-3 ]
YieldReaction ConditionsOperation in experiment
96% With aluminum (III) chloride; In carbon disulfide; for 2.46h; Example 13c; (5-bromothien-2-yl)(phenyl)methanone.; To a mixture of benzoyl chloride (2.81 g, 20.0 mmol) and 2-bromothiophene (3.42 g, 21.0 mmol) in carbon disulfide (120 mL) aluminum chloride (5.34 g, 40.0 mmol), was added in portions over 10 min with vigorous magnetic stirring. The reaction was next allowed to stir for 2.5 h before being quenched with 100 mL 1 M HCl(aq). The organics were separated, the aqueous layer extracted with carbon disulfide (3 x 50 mL), and the combined organics washed with water (3 x 100 mL) and dried over MgSO4. After filtration, the organics were concentrated in vacuo and the residue chromatographed on a silica gel column (hexane : ether = 9 : 1) to yield <n="30"/>5.14 g (96 %) of yellow crystals, mp 41-43 C ; 1H NMR (CDCl3): δ 7.84 (d, 2H, 3J = 8.0 Hz), 7.62 (t, IH, 3J =7.2 Hz), 7.52 (t, 2H, 3J = 7.5 Hz), 7.40 (d, 2H, 3J = 3.5 Hz), 7.15 (d, 2H, 3J = 4.0 Hz).
92.7% With aluminium trichloride; In dichloromethane; EXAMPLE 1 Preparation of the 5-benzoyl-α-methyl-2-thiopheneacetic acid. 3.420 kg of benzoyl chloride are slowly added to a suspension of 3.250 kg of aluminum trichloride in 12 kg of methylene chloride, between 10 and 20 C. At the end the mixture is stirred for 10 minutes and then 3.600 kg of 2-bromothiophene are slowly added between 0 and 5 C. The mixture is stirred for 1 hour at 15 C. and then it is poured into a mixture of ice, water and hydrogen chloride. The organic phase is separated and dry concentrated and the residual product is crystallized from sec-butanol and dried. 5.500 kg of 5-benzoyl-2-bromothiophene with m.p. 73-75 C. and HPLC purity>99% are obtained. Yield equal to 92.7%,
With sodium hydroxide;tin(IV) chloride; In hexane; dichloromethane; water; PREPARATION 1 5-Benzoyl-2-bromothiophene 2-Bromothiophene (9.7 ml., 0.1 mole), benzoyl chloride (11.6 ml., 0.1 mole) and stannic chloride (11.5 ml., 0.1 mole) were combined in 100 ml. of methylene chloride and stirred at room temperature for 4 hours. The reaction mixture was cooled to room temperature, water (65 ml.) was added and the two phase system stirred for 20 minutes. Ether (165 ml.) was added, the organic phase was separated, back-washed with 20 ml. of 1 N sodium hydroxide and twice with 20 ml. of water, and concentrated to an oil (20.8 g.) which crystallized on standing. The crude was melted by warming with 25 ml. of hexane (two phases formed) and cooled to yield purified crystalline 5-benzoyl-2-bromothiophene (16.5 g., m/e 266/268).
  • 2
  • [ 31161-46-3 ]
  • [ 6921-34-2 ]
  • 1-(5-bromo-[2]thienyl)-1,2-diphenyl-ethylene [ No CAS ]
  • 3
  • [ 135-00-2 ]
  • [ 31161-46-3 ]
YieldReaction ConditionsOperation in experiment
52% EXAMPLE 3 Reaction and post-treatment were carried out in the same manner as in Example 1, except that 10.6 g (0.065 mole) of 2-bromothiophene and 6.1 g (0.05 mole) of benzoic acid were substituent for the thiophene and the suberic acid monomethyl ester, to obtain 6.95 g of 2-benzoyl-5-bromothiophene. Yield: 52%.
  • 8
  • 5-benzoyl-<2>thienylmercury(1+) chloride [ No CAS ]
  • [ 31161-46-3 ]
  • 9
  • [ 31161-46-3 ]
  • [ 171290-94-1 ]
  • 5,5'''-bis(phenylcarbonyl)-2,2':5',2'':5'',2'''-quaterthiophene [ No CAS ]
YieldReaction ConditionsOperation in experiment
64% tetrakis(triphenylphosphine) palladium(0); In N,N-dimethyl-formamide; at 80℃; for 15h; Example 13d; 5,5" '-bis(phenylcarbonyl)-2,2 ':5 ',2 ' ':5 ",2 " '-quaterthiophene (DPCO- 4T, 2).; A mixture of 2-bromo-5-benzoylthiohene (1.07 g, 4.00 mmol), 5,5'- bis(tributylstannyI)-2,2'-dithiophene (1.49 g, 2.00 mmol), and tetrakis(triphenylphosphine)palladium(0) (0.0693 g, 0.0600 mmol) was degassed with nitrogen three times before 20 mL anhydrous DMF was added. The reaction mixture was heated to 80 C for 15 h with stirring. A deep red precipitate formed and upon cooling and was collected by filtration, then washed with hexanes (3 x 10 mL) and methanol (3 x 10 mL). Gradient sublimation (2x) afforded an orange-red crystalline material (0.689 g, 64 %) with some crystals suitable for x-ray diffraction, mp 307-310 C; 1H NMR (DMSO): δ 7.85 (2H), 7.84 (2H), 7.67 (4H), 7.59 (2H), 7.53 (2H), 7.48 (IH), 7.44 (IH); Anal. Calcd for C30H18O2S4: C 66.88, H 3.37. Found: C 66.93, H 3.42; MS (EI): m/z (%) 538.0 (100) [M+].
  • 10
  • [ 31161-46-3 ]
  • phenyl-thiophen-2-yl-methanol [ No CAS ]
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Technical Information

? Alkyl Halide Occurrence ? Baeyer-Villiger Oxidation ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Bucherer-Bergs Reaction ? Clemmensen Reduction ? Corey-Bakshi-Shibata (CBS) Reduction ? Corey-Chaykovsky Reaction ? Fischer Indole Synthesis ? Friedel-Crafts Reaction ? General Reactivity ? Grignard Reaction ? Henry Nitroaldol Reaction ? Hiyama Cross-Coupling Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Kinetics of Alkyl Halides ? Kumada Cross-Coupling Reaction ? Lawesson's Reagent ? Leuckart-Wallach Reaction ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Passerini Reaction ? Paternò-Büchi Reaction ? Petasis Reaction ? Peterson Olefination ? Pictet-Spengler Tetrahydroisoquinoline Synthesis ? Preparation of Aldehydes and Ketones ? Preparation of Alkylbenzene ? Preparation of Amines ? Prins Reaction ? Reactions of Aldehydes and Ketones ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reactions of Dihalides ? Reformatsky Reaction ? Robinson Annulation ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Specialized Acylation Reagents-Ketenes ? Stille Coupling ? Stobbe Condensation ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Tebbe Olefination ? Ugi Reaction ? Vilsmeier-Haack Reaction ? Wittig Reaction ? Wolff-Kishner Reduction
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