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[ CAS No. 39416-48-3 ] {[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| 39416-48-3
Chemical Structure| 39416-48-3
Structure of 39416-48-3 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 39416-48-3 ]

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Product Details of [ 39416-48-3 ]

CAS No. :39416-48-3 MDL No. :MFCD00013223
Formula : C5H6Br3N Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 319.82 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 39416-48-3 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 1.0
Molar Refractivity : 51.91
TPSA : 14.14 Ų

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) : -5.45 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 3.94
Log Po/w (WLOGP) : -0.8
Log Po/w (MLOGP) : 1.95
Log Po/w (SILICOS-IT) : 1.85
Consensus Log Po/w : 1.39

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.8
Solubility : 0.00509 mg/ml ; 0.0000159 mol/l
Class : Moderately soluble
Log S (Ali) : -3.94
Solubility : 0.037 mg/ml ; 0.000116 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.91
Solubility : 3.95 mg/ml ; 0.0124 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.34

Safety of [ 39416-48-3 ]

Signal Word:Danger Class:8
Precautionary Statements:P264-P270-P271-P280-P304+P340-P305+P351+P338-P310-P330-P331-P363-P403+P233-P501 UN#:3261
Hazard Statements:H302-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 39416-48-3 ]

* 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.

  • Upstream synthesis route of [ 39416-48-3 ]
  • Downstream synthetic route of [ 39416-48-3 ]

[ 39416-48-3 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 91-16-7 ]
  • [ 39416-48-3 ]
  • [ 2859-78-1 ]
Reference: [1] Journal of the American Chemical Society, 1952, vol. 74, p. 2107
  • 2
  • [ 69687-80-5 ]
  • [ 39416-48-3 ]
  • [ 120935-94-6 ]
Reference: [1] Patent: EP300688, 1989, A1,
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