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

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Cat. No.: {[proInfo.prAm]}
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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
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 Citations

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   1~3

  • 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)
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