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[ CAS No. 3211-76-5 ] {[proInfo.proName]}

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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+
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Chemical Structure| 3211-76-5
Chemical Structure| 3211-76-5
Structure of 3211-76-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 3211-76-5 ]

CAS No. :3211-76-5 MDL No. :MFCD00037210
Formula : C5H11NO2Se Boiling Point : -
Linear Structure Formula :- InChI Key :RJFAYQIBOAGBLC-BYPYZUCNSA-N
M.W : 196.11 Pubchem ID :105024
Synonyms :
SEM;SeMet

Calculated chemistry of [ 3211-76-5 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 36.38
TPSA : 63.32 Ų

Pharmacokinetics

GI absorption : High
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) : -8.99 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : -2.11
Log Po/w (WLOGP) : -0.04
Log Po/w (MLOGP) : -2.2
Log Po/w (SILICOS-IT) : -1.24
Consensus Log Po/w : -1.12

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 0.54
Solubility : 676.0 mg/ml ; 3.45 mol/l
Class : Highly soluble
Log S (Ali) : 1.31
Solubility : 3990.0 mg/ml ; 20.4 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.42
Solubility : 75.1 mg/ml ; 0.383 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.01

Safety of [ 3211-76-5 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P501-P273-P260-P270-P271-P264-P280-P391-P314-P337+P313-P305+P351+P338-P302+P352-P332+P313-P362-P301+P310+P330-P304+P340+P311-P403+P233-P405 UN#:3283
Hazard Statements:H301+H331-H315-H319-H373-H410 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 3211-76-5 ]

* 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 [ 3211-76-5 ]
  • Downstream synthetic route of [ 3211-76-5 ]

[ 3211-76-5 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 45172-44-9 ]
  • [ 3211-76-5 ]
Reference: [1] Tetrahedron, 1986, vol. 42, # 18, p. 4983 - 4990
  • 2
  • [ 2185-03-7 ]
  • [ 37773-10-7 ]
  • [ 3211-76-5 ]
YieldReaction ConditionsOperation in experiment
99 % ee for 2 h; Inert atmosphere; Reflux Under a nitrogen atmosphere, 13.75 g of α-amino-γ-butyrolactone hydrochloride was mixed with 40 mL of DMF,Stir evenly. 15.2 g of sodium methyl selenate was dissolved in 20 mL of DMF, added to the above system and refluxed for 2 h. After the reaction was completed, the pH of the system was adjusted to 6.0 with an aqueous acetic acid solution to give a white solid,Solid water and ethanol mixed solution recrystallization, both L-selenomethionine. The total yield was 72.11percentChemical purity> 99percent, ee> 99percent.
Reference: [1] Patent: CN106928110, 2017, A, . Location in patent: Paragraph 0028; 0030
  • 3
  • [ 109276-72-4 ]
  • [ 3211-76-5 ]
Reference: [1] Tetrahedron, 1986, vol. 42, # 18, p. 4983 - 4990
  • 4
  • [ 174463-50-4 ]
  • [ 3211-76-5 ]
Reference: [1] Tetrahedron Asymmetry, 1997, vol. 8, # 19, p. 3197 - 3200
  • 5
  • [ 2578-28-1 ]
  • [ 3211-76-5 ]
Reference: [1] Tetrahedron Asymmetry, 1997, vol. 8, # 19, p. 3197 - 3200
  • 6
  • [ 19635-25-7 ]
  • [ 74-88-4 ]
  • [ 3211-76-5 ]
Reference: [1] Collection of Czechoslovak Chemical Communications, 1968, vol. 33, p. 3910 - 3912
  • 7
  • [ 29475-60-3 ]
  • [ 3211-76-5 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2000, vol. 10, # 21, p. 2471 - 2475
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