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[ CAS No. 3355-28-0 ] {[proInfo.proName]}

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Chemical Structure| 3355-28-0
Chemical Structure| 3355-28-0
Structure of 3355-28-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 3355-28-0 ]

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Product Details of [ 3355-28-0 ]

CAS No. :3355-28-0 MDL No. :MFCD00190233
Formula : C4H5Br Boiling Point : No data available
Linear Structure Formula :- InChI Key :LNNXOEHOXSYWLD-UHFFFAOYSA-N
M.W : 132.99 Pubchem ID :2756862
Synonyms :

Calculated chemistry of [ 3355-28-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 5
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.5
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 27.37
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.97
Log Po/w (XLOGP3) : 1.61
Log Po/w (WLOGP) : 1.48
Log Po/w (MLOGP) : 2.27
Log Po/w (SILICOS-IT) : 1.27
Consensus Log Po/w : 1.72

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 3.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.68
Solubility : 2.79 mg/ml ; 0.0209 mol/l
Class : Very soluble
Log S (Ali) : -1.22
Solubility : 7.98 mg/ml ; 0.06 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.57
Solubility : 3.55 mg/ml ; 0.0267 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.91

Safety of [ 3355-28-0 ]

Signal Word:Danger Class:3
Precautionary Statements:P210-P240-P241-P242-P243-P261-P264-P271-P280-P303+P361+P353-P304+P340-P305+P351+P338-P312-P363-P370+P378-P403+P233-P501 UN#:1993
Hazard Statements:H225-H315-H319-H335 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 3355-28-0 ]

* 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.

  • Downstream synthetic route of [ 3355-28-0 ]

[ 3355-28-0 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 13529-27-6 ]
  • [ 3355-28-0 ]
  • 2-(1-Ethoxy-2-methyl-buta-2,3-dienyl)-furan [ No CAS ]
  • 2
  • [ 2142-06-5 ]
  • [ 3355-28-0 ]
  • 1-benzyl-5-but-2-ynyl-5-hydroxy-pyrrolidin-2-one [ No CAS ]
  • 3
  • [ 3355-28-0 ]
  • [ 18938-60-8 ]
  • [ 827036-34-0 ]
YieldReaction ConditionsOperation in experiment
95% With potassium carbonate; In N,N-dimethyl-formamide; at 20℃; for 15h; To an anhydrous N,N-dimethylformamide solution (2.0 mL) of N-t-butoxycarbonyl-L-tyrosine-t-butyl ester (338 mg, 1.0 mM), potassium carbonate (173 mg, 1.25 mM) and 1-bromo-2-butyne (147 mg, 1.1 mM) were added, followed by stirring at room temperature for 15 hours. Ethyl acetate (30 mL) was added to the reaction solution, followed by washing three times with water (20 mL) and with brine (20 mL) sequentially. The ethyl acetate layer was dehydrated and dried over anhydrous sodium sulfate, and the solvent was distilled off under reduced pressure. Subsequently, the resulting oily substance was purified by silica gel column chromatography. From n-hexane/ethyl acetate (5:1) eluted fraction, Compound 48 (370 mg, 95%) was obtained as a colorless oily substance. Physicochemical property of Compound 48 Molecular weight: 389 FAB-MS (positive mode, matrix m-NBA) 390 (M+H+) 1H-NMR Chemical shift value delta (in deuterated chloroform): 1.41 (9H, s), 1.42 (9H, s), 1.86 (3H, t, J=2.5Hz), 3.00 (2H, d, J=6.0Hz), 4.41 (1H, dd, J=7.5, 6.0Hz), 4.62 (2H, q, J=2.5Hz), 4.97 (1H, d, J=7.5Hz), 6.88 (2H, d, J=8.5Hz), 7.08 (2H, d, J=8.5Hz)
  • 4
  • [ 705280-65-5 ]
  • [ 3355-28-0 ]
  • [ 705280-60-0 ]
YieldReaction ConditionsOperation in experiment
92% With potassium carbonate; In DMF (N,N-dimethyl-formamide); at 20℃; EXAMPLE V dimethyl 2-bromo-3-(2-butyn-1-yl)-1H-imidazole-4,5-dicarboxylate 4.53 ml of 1-bromo-2-butyne are added to 13.20 g <strong>[705280-65-5]dimethyl 2-bromo-1H-imidazole-4,5-dicarboxylate</strong> and 8.57 g potassium carbonate in 70 ml N,N-dimethylforrnamide and the reaction mixture is stirred overnight at ambient temperature. For working up it is combined with water and extracted with ethyl acetate. The combined organic phases are dried over magnesium sulphate and evaporated down. Yield: 14.58 g (92% of theory) Mass spectrum (ESI+): m/z=315, 317 [M+H]+
75% With N-ethyl-N,N-diisopropylamine; In tetrahydrofuran; for 2.0h;Heating / reflux; 136a) dimethyl 2-bromo-1-(but-2-ynyl)-1H-imidazol-4,5-dicarboxylate A solution of 15.0 g (57.0 mmol) of dimethyl 2-bromo-imidazole-4,5-dicarboxylate, 5.15 ml (57.0 mmol) of 1-bromo-2-butyne and 50 ml of N,N-diisopropylethylamine in 280 ml of tetrahydrofuran was refluxed for one hour. The mixture was concentrated by evaporation, the residue combined with approx. 100 ml of water and extracted three times with 70 ml of ethyl acetate. The extracts were washed with 50 ml of water, dried and evaporated down. The crude product thus obtained was purified by column chromatography (silica gel; eluant:dichloromethane with 0-2% ethanol). Yield: 75% of theory. C11H11BrN2O4 (315.13) Rf value: 0.82 (silica gel; dichloromethane/ethanol 9:1) Mass spectrum: (M+H)+=315/317
75% With N-ethyl-N,N-diisopropylamine; In tetrahydrofuran; for 1.0h;Heating / reflux; EXAMPLE I Dimethyl 2-bromo-1-(2-butyn-1-yl)-1H-imidazole-4,5-dicarboxylate A solution of 15.0 g dimethyl 2-bromo-imidazole-4,5-dicarboxylate, 5.15 ml 1-bromo-2-butyne and 50 ml N,N-diisopropylethylamine in 280 ml of tetrahydrofuran is refluxed for one hour. The mixture is concentrated by evaporation, the residue is combined with approx. 100 ml of water and extracted three times with 70 ml of ethyl acetate. The extracts are washed with 50 ml of water, dried and evaporated down. The crude product thus obtained is purified by column chromatography through silica gel with methylene chloride/ethanol (1:0→49:1) as eluant. Yield: 13.50 g (75% of theory) Rf value: 0.82 (silica gel, methylene chloride/ethanol=9:1) Mass spectrum (ESI+): m/z=315/317 (Br) [M+H]+
75% With N-ethyl-N,N-diisopropylamine; In tetrahydrofuran; for 1.0h;Heating / reflux; EXAMPLE IX Dimethyl 2-bromo-1-(2-butyn-1-yl)-1H-imidazole-4,5-dicarboxylate A solution of 15.0 g of dimethyl 2-bromo-imidazole-4,5-dicarboxylate, 5.15 ml of 1-bromo-2-butyne and 50 ml of N,N-diisopropylethylamine in 280 ml of tetrahydrofuran is refluxed for one hour. The mixture is concentrated by evaporation, the residue is combined with approx. 100 ml of water and extracted three times with 70 ml of ethyl acetate. The extracts are washed with 50 ml of water, dried and evaporated down. The crude product thus obtained is purified by column chromatography through silica gel using methylene chloride/ethanol (100:0 to 98:2) as eluant. Yield: 13.50 g (75% of theory) Rf value: 0.82 (silica gel, methylene chloride/ethanol=9:1) Mass spectrum (ESI+): m/z=315, 317 [M+H]+
74% With potassium carbonate; In N,N-dimethyl-formamide; at 20℃; for 12.0h; b) dimethyl 2-bromo-1-(but-2-ynyl)-1H-imidazole-4,5-dicarboxylate 3.06 g 1-bromo-2-butyne are added dropwise to a mixture of 6.00 g of <strong>[705280-65-5]dimethyl 2-bromo-1H-imidazole-4,5-dicarboxylate</strong> and 3.80 g of potassium carbonate in 40 ml of dimethylformamide. The mixture is stirred for 12 h at ambient temperature and then added to an aqueous saturated solution of sodium thiosulphate. The organic phase is separated off and the aqueous phase is extracted three times with ethyl acetate. The combined organic phases are dried over sodium sulphate, the solvent is removed and the residue is chromatographed over silica gel (cyclohexane/ethyl acetate 4:1>1:1). Yield: 5.28 g (74% of theory) Mass spectrum (ESI+): m/z=315/317 (Br) [M+H]+

  • 5
  • [ 3513-81-3 ]
  • [ 3355-28-0 ]
  • [ 1015098-87-9 ]
  • 6
  • [ 6812-16-4 ]
  • [ 3355-28-0 ]
  • C12H11NO2 [ No CAS ]
  • 7
  • [ 13589-72-5 ]
  • [ 3355-28-0 ]
  • C11H8ClNO [ No CAS ]
  • 8
  • [ 83345-46-4 ]
  • [ 3355-28-0 ]
  • t-butyl [(S)-2-(4-but-2-ynyloxy-phenyl)-1-hydroxymethyl-ethyl]-carbamate [ No CAS ]
YieldReaction ConditionsOperation in experiment
719 mg With potassium carbonate; In N,N-dimethyl-formamide; at 20℃; for 3h;Inert atmosphere; t-Butyl [(S)-2-(4-but-2-ynyloxy-phenyl)-1-hydroxymethyl-ethyl]-carbamate 4-((S)-2-Amino-3-hydroxy-propyl)-phenol hydrochloride (500 mg, 2.45 mmol) was dissolved in methanol (8.2 mL), and di-tert-butyl dicarbonate (1.24 mL, 5.39 mmol) and triethylamine (343 muL, 2.45 mmol) were added at room temperature. The reaction mixture was stirred for 3 hours, then poured into an aqueous solution of sodium bicarbonate, and extracted with ethyl acetate. The organic extract was washed with a saturated brine, dried over anhydrous magnesium sulfate, and concentrated under reduced pressure. The resulting residue was dissolved in DMF (7.5 mL). To the solution were added 1-bromo-but-2-yne (0.217 mL, 2.48 mmol) and potassium carbonate (389 mg, 2.82 mmol) at room temperature. The reaction mixture was stirred at room temperature for 3 hours. A saturated brine was added, and the mixture was extracted with ethyl acetate. The organic extract was dried over magnesium sulfate, and concentrated under reduced pressure to obtain the title compound (719 mg, 94% yield). ESI (LC/MS positive mode) m/z 320 (M+H); Rt 2.10 min.
  • 9
  • [ 455-37-8 ]
  • [ 3355-28-0 ]
  • N,N-di(but-2-yn-1-yl)-3-fluorobenzamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
80% N,N-di(but-2-yn- 1 -yI)-<strong>[455-37-8]3-fluorobenzamide</strong> To an ice cold solution of 1 -bromobut-2-yne (7.15 g, 53.8 mmol) in anhydrous DMF (45 mL) was added NaH (60%, 2.44 g, 61 .1 mmol). After stirring at 0 CC for 15 mm, a solution of 3- fluorobenzamide (3.4 g, 24.4 mmol) in anhydrous DMF (5 mL) was added dropwise over 1 hr. The resulting mixture was warmed up to RT and stirred for 1 hr before being quenched with water (100 mL) and extracted with ether (2x200 mL). The the combined ether solutions were were washed with brine, dried over Na2SO4 and concentrated under reduced pressure to give the crude product which was purified by column chromatography (silica gel, 0-15% EtOAc/petroleum ether) to afford N,N-di(but-2-yn-1 -yl)-<strong>[455-37-8]3-fluorobenzamide</strong> (4.78 g, 80% yield) as a yellow oil.
  • 10
  • [ 65938-77-4 ]
  • [ 3355-28-0 ]
  • N,N-bis(2-butynyl)-(5-methyl-2-pyridyl)sulfonamide [ No CAS ]
  • 11
  • [ 40187-51-7 ]
  • [ 3355-28-0 ]
  • C13H13NO3 [ No CAS ]
  • 12
  • [ 3355-28-0 ]
  • [ 257937-08-9 ]
  • C14H17BrN2O2 [ No CAS ]
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