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[ CAS No. 2001-29-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 2001-29-8
Chemical Structure| 2001-29-8
Chemical Structure| 2001-29-8
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Product Details of [ 2001-29-8 ]

CAS No. :2001-29-8 MDL No. :MFCD00016331
Formula : C14H11BrO Boiling Point : -
Linear Structure Formula :- InChI Key :MOSIKPSTRPODHQ-UHFFFAOYSA-N
M.W :275.14 Pubchem ID :519738
Synonyms :

Calculated chemistry of [ 2001-29-8 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.07
Num. rotatable bonds : 3
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 68.82
TPSA : 17.07 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.23 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.58
Log Po/w (XLOGP3) : 3.87
Log Po/w (WLOGP) : 3.87
Log Po/w (MLOGP) : 3.91
Log Po/w (SILICOS-IT) : 4.43
Consensus Log Po/w : 3.73

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.34
Solubility : 0.0125 mg/ml ; 0.0000456 mol/l
Class : Moderately soluble
Log S (Ali) : -3.93
Solubility : 0.0327 mg/ml ; 0.000119 mol/l
Class : Soluble
Log S (SILICOS-IT) : -6.12
Solubility : 0.00021 mg/ml ; 0.000000762 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.61

Safety of [ 2001-29-8 ]

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

Application In Synthesis of [ 2001-29-8 ]

* 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.

  • Downstream synthetic route of [ 2001-29-8 ]

[ 2001-29-8 ] Synthesis Path-Downstream   1~80

  • 1
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  • 2
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YieldReaction ConditionsOperation in experiment
49.5% With 1,2,4-Trimethylbenzene; triphenylphosphine; In acetone; at 100℃; for 1h; Synthetic method references (A. Goggiamani, the et al., Synthesis, 2013, 45, 1701), 50 ml round bottom flask is added 0.5g1 - (4 - bromophenyl) -2 - acetophenone synthesis (1.82 mmol), 50 mg acetic acid ketone (0.273 mmol), 143 mg triphenylphosphine (0.546 mmol) and 5 ml 1, 2, 4 - three-toluene. Heating to 100 °C reaction in the air reaction 1 h. After the reaction the reaction solution and dichloromethane is used for dilution, water washing, turns on lathe does shall be the organic phase, product purification silica gel column chromatography (developing agent petroleum ether/ethyl acetate=50:1), get the yellow solid, yield: 49.5percent
With iodine; dimethyl sulfoxide; copper(II) oxide; at 100℃; for 4h; General procedure: A stirred solution of deoxybenzoin 1a (196 mg, 1.0 mmol), CuO (88 mg, 1.1 mmol), and iodine (279 mg, 1.1 mmol) was heated at 100 °C for 4 h in DMSO (3 mL), after the disappearance of the starting material (TLC), 1,2-diamine 2a (324 mg, 3.0 mmol) was added and stirred for another 1 h. Then the reaction mixture was poured into 50 mL brine and the aqueous layer was extracted with EtOAc (3×50 mL). The extract was washed with Na2S2O3 solution, dried over anhydrous Na2SO4 then the solvent was removed under reduced pressure. The residue was purified by column chromatography on silica gel using petroleum ether/EtOAc as the eluent to give the expected products 3aa as the yellow solid (240 mg, 85percent yield).
  • 4
  • [ 2001-29-8 ]
  • 4-bromo-deoxybenzoin oxime [ No CAS ]
  • 5
  • [ 102548-66-3 ]
  • [ 103-82-2 ]
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  • 6
  • [ 2001-29-8 ]
  • [ 87-48-9 ]
  • 6-bromo-2-(4-bromo-phenyl)-3-phenyl-quinoline-4-carboxylic acid [ No CAS ]
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  • [ 100-52-7 ]
  • [ 858446-71-6 ]
  • 8
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  • [ 90-02-8 ]
  • 2-(4-bromo-phenyl)-3-phenyl-chromenylium; chloride [ No CAS ]
  • 9
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  • [ 98-86-2 ]
  • [ 586-76-5 ]
  • 3-benzoyl-1,5-bis-(4-bromo-phenyl)-2,4-diphenyl-pentane-1,5-dione [ No CAS ]
  • 10
  • [ 2001-29-8 ]
  • [ 100-63-0 ]
  • 2-(4-bromophenyl)-3-phenyl-1H-indole [ No CAS ]
  • 11
  • [ 108-86-1 ]
  • [ 103-80-0 ]
  • [ 2001-29-8 ]
YieldReaction ConditionsOperation in experiment
With aluminum (III) chloride; In neat (no solvent); at 20℃;Inert atmosphere; General procedure: Compound 3 was prepared by a two-step procedure similar to that of Dohner 1 and Lang.2 In the first step, to a soln. of bromobenzene (37) (5.00 g, 31.80 mmol) and anhydrous aluminum chloride (6.00 g, 45.00 mmol) at room temperature was added dropwise butyric anhydride (3.30 g, 20.86 mmol). Once the evolution of hydrogen chloride ceased, the mixture was poured onto ice water (200 ml), extracted with dichloromethane (3 × 100 ml), dried over anhydrous magnesium sulfate, filtered and the solvent removed in vacuo to crude afford 4'bromobutyrophenone (51) (2.99 g), which was used without further purification. In the second step, a suspension of crude 4'-bromobutyrophenone (51) (2.99 g), cuprous oxide (0.47 g, 3.29 mmol) and aqueous ammonia (2 ml, 15 M) in dimethyl sulfoxide (2 ml) was heated in a sealed-tube at 90 °C for 16 h. The reaction was allowed to cool, diluted with ethyl acetate (50 ml), washed with water (3 × 50 ml), the separated aqueous layer further extracted with ethyl acetate (3 × 50 ml) and the combined organic phases dried over anhydrous sodium sulfate, filtered and the solvent removed in vacuo. Purification by flash chromatography (hexane:ethyl acetate, 2:1) afforded 3 as a light brown solid (0.83 g, 5.09 mmol, 16percent over two steps)
  • 13
  • [ 623-00-7 ]
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  • 14
  • [ 131973-46-1 ]
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  • 15
  • [ 4333-76-0 ]
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  • 17
  • [ 75-30-9 ]
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  • [ 61147-68-0 ]
  • 19
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  • [ 40887-80-7 ]
  • 3-Bromphenylhydrazon v. 4-Brom-desoxybenzoin [ No CAS ]
  • 20
  • [ 87273-92-5 ]
  • [ 4333-76-0 ]
  • [ 22421-88-1 ]
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  • 22
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  • [ 108-24-7 ]
  • [ 71160-70-8 ]
  • 23
  • [ 2001-29-8 ]
  • [ 24567-06-4 ]
YieldReaction ConditionsOperation in experiment
With bromine; acetic acid; at 20℃; for 0.5h;Product distribution / selectivity; Step A:; 1-(4-Bromo-phenyl)-2-phenyl-ethanone (0.24 g, 0.87 mmol) is dissolved in glacial acetic acid (3 mL). Bromine (50 (at)L, 0.97 mmol) is added and the mixture is stirred for 30 minutes at room temperature. Dilution with water (40 mL) yields a white solid. Filtration, washing with water, and drying yields 2-bromo-l-(4-bromo-phenyl)- 2-phenyl-ethanone as a white powder: 0.30 g. 1H-NMR (400MHz, CDCl3) No. = 7.85 (d, J 6.8 Hz, 2H), 7.59 (d, J= 6.8 Hz, 2H) 7.50 (dd, J = 2.0, 8.4 Hz, 2H), 7.36 (m, 3H), 6.30 (s, 1H). MS calculated for C11H11Br2O (M+H+) 354.9, found 355.1.
With pyridinium hydrobromide perbromide; In dichloromethane; at 20℃; for 2h;Product distribution / selectivity; Step A:; 1-(4-Bromo-phenyl)-2-phenyl-ethanone (275 mg, 1.00 mmol) is dissolved in DCM (2 mL). Pyridinium tribromide (352 mg, 1.1 mmol) is added and the mixture is stirred at room temperature for 2 hours. Then the mixture is diluted with DCM (1 mL) and washed with H20 (2 mL). The organic layer is concentrated in vacuo to afford crude 1-(4-bromo-phenyl)-2-bromo-2-phenyl-ethanone as a yellow solid, and is used in Step B without further purification.
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  • [ 192436-83-2 ]
  • [ 6921-34-2 ]
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  • [ 10034-85-2 ]
  • red phosphorus [ No CAS ]
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  • chromic acid [ No CAS ]
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  • [ 65-85-0 ]
  • 32
  • [ 586-75-4 ]
  • (+-)-sodium-<chloromagnesio-phenyl acetate> [ No CAS ]
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  • [ 102593-88-4 ]
  • 35
  • [ 2001-29-8 ]
  • [ 78-94-4 ]
  • 3-(4-bromo-phenyl)-4-phenyl-cyclohex-2-enone [ No CAS ]
  • 36
  • [ 110-86-1 ]
  • [ 358-23-6 ]
  • [ 2001-29-8 ]
  • 1-(4-bromophenyl)-2-phenyl-2-{1-[(trifluoromethyl)sulfonyl]-1,4-dihydro-4-pyridinyl}-1-ethanone [ No CAS ]
  • 37
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  • 4-[2-(4-bromo-phenyl)-2-oxo-ethyl]-benzenesulfonamide [ No CAS ]
  • 38
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  • [ 563-41-7 ]
  • [ 877224-46-9 ]
  • 39
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  • [ 105-36-2 ]
  • 4-(4-bromophenyl)-4-oxo-3-phenylbutyric acid ethyl ester [ No CAS ]
  • 40
  • [ 100954-46-9 ]
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  • 41
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  • [ 351019-18-6 ]
  • [ 945980-25-6 ]
  • 42
  • [ 956215-97-7 ]
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  • 44
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  • 3-(4-bromophenyl)-2-phenyl-6,7-dihydro-5H-1,4-diazepine [ No CAS ]
  • 45
  • [ 2403-27-2 ]
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  • 46
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  • C19H15NO2 [ No CAS ]
  • 47
  • [ 2001-29-8 ]
  • 1-methyl-5-(4-(2-phenylacetyl)phenyl)pyridin-2(1H)-one [ No CAS ]
  • 48
  • [ 29425-81-8 ]
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  • 49
  • [ 2001-29-8 ]
  • 4-[4-(4-bromo-phenyl)-[1,2,3]thiadiazol-5-yl]-benzenesulfonyl chloride [ No CAS ]
  • 50
  • [ 2001-29-8 ]
  • 4-[4-(4-bromo-phenyl)-[1,2,3]thiadiazol-5-yl]-benzenesulfonamide [ No CAS ]
  • 52
  • [ 2001-29-8 ]
  • 4-(4-benzyl-phenyl)-5-phenyl-thiazol-2-ylamine [ No CAS ]
  • 53
  • [ 2001-29-8 ]
  • 2-amino-<i>N</i>-[4-(4-bromo-phenyl)-5-phenyl-thiazol-2-yl]-propionamide [ No CAS ]
  • 54
  • [ 2001-29-8 ]
  • 2-amino-<i>N</i>-[4-(4-benzyl-phenyl)-5-phenyl-thiazol-2-yl]-propionamide [ No CAS ]
  • 55
  • [ 2001-29-8 ]
  • {1-[4-(4-bromo-phenyl)-5-phenyl-thiazol-2-ylcarbamoyl]-ethyl}-carbamic acid <i>tert</i>-butyl ester [ No CAS ]
  • 56
  • [ 2001-29-8 ]
  • {1-[4-(4-benzyl-phenyl)-5-phenyl-thiazol-2-ylcarbamoyl]-ethyl}-carbamic acid <i>tert</i>-butyl ester [ No CAS ]
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  • [ 93716-82-6 ]
  • 58
  • [ 2001-29-8 ]
  • 4-[3-(4-bromo-phenyl)-pyrazin-2-yl]-benzenesulfonamide [ No CAS ]
  • 59
  • [ 2001-29-8 ]
  • 4-[3-(4-bromo-phenyl)-5,6-dihydro-pyrazin-2-yl]-benzenesulfonamide [ No CAS ]
  • 60
  • [ 2001-29-8 ]
  • 1-(4-bromophenyl)-2-phenyl-2-(4-pyridinyl)-1-ethanone [ No CAS ]
  • 61
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  • [ 340188-26-3 ]
  • 62
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  • [ 340188-29-6 ]
  • 63
  • [ 2001-29-8 ]
  • [4-(R,S)-(4-aminoiminomethyl-phenyl)-4-benzyl-2,5-dioxo-imidazolidin-1-yl]acetic acid hydrochloride [ No CAS ]
  • 64
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  • [4-benzyl-4-(4-carbamimidoyl-phenyl)-2,5-dioxo-imidazolidin-1-yl]-acetic acid ethyl ester; hydrochloride [ No CAS ]
  • 65
  • [ 2001-29-8 ]
  • [4-benzyl-4-(4-ethoxycarbonimidoyl-phenyl)-2,5-dioxo-imidazolidin-1-yl]-acetic acid ethyl ester; hydrochloride [ No CAS ]
  • 66
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  • {2-[4-(R,S)-(4-aminoiminomethyl-phenyl)-4-benzyl-2,5-dioxo-imidazolidin-1-yl]acetyl}-Asp(O-t-Bu)-(S)-phenylglycine-O-t-Bu hydrochloride [ No CAS ]
  • 67
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  • {2-[4-(R,S)-(4-aminoiminomethyl-phenyl)-4-benzyl-2,5-dioxo-imidazolidin-1-yl]acetyl}-Asp-(S)-phenylglycine-OH trifluoroacetate [ No CAS ]
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  • [ 56079-85-7 ]
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  • [ 855634-97-8 ]
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  • phenyl-carbamic acid-(4-phenethyl-phenethyl ester) [ No CAS ]
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  • 6-bromo-2-(4-bromo-phenyl)-3-phenyl-quinoline [ No CAS ]
  • 73
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  • 2-ethoxy-2-(4-bromo-phenyl)-3-phenyl-2<i>H</i>-chromene [ No CAS ]
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  • (1R,3R)-3-(4-Bromo-phenyl)-1,2,3,4-tetrahydro-naphthalen-1-ol [ No CAS ]
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  • [ 40396-61-0 ]
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  • [ 40396-65-4 ]
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