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[ CAS No. 41825-73-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 41825-73-4
Chemical Structure| 41825-73-4
Chemical Structure| 41825-73-4
Structure of 41825-73-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 41825-73-4 ]

CAS No. :41825-73-4 MDL No. :MFCD00047826
Formula : C8H10BrN Boiling Point : -
Linear Structure Formula :- InChI Key :YOSJCQJJIHEUKA-UHFFFAOYSA-N
M.W :200.08 Pubchem ID :170579
Synonyms :

Calculated chemistry of [ 41825-73-4 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.48
TPSA : 26.02 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.63 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.19
Log Po/w (XLOGP3) : 2.66
Log Po/w (WLOGP) : 2.66
Log Po/w (MLOGP) : 2.88
Log Po/w (SILICOS-IT) : 2.7
Consensus Log Po/w : 2.62

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.2
Solubility : 0.126 mg/ml ; 0.000631 mol/l
Class : Soluble
Log S (Ali) : -2.86
Solubility : 0.278 mg/ml ; 0.00139 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.67
Solubility : 0.0428 mg/ml ; 0.000214 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.17

Safety of [ 41825-73-4 ]

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 [ 41825-73-4 ]

* 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 [ 41825-73-4 ]
  • Downstream synthetic route of [ 41825-73-4 ]

[ 41825-73-4 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 41825-73-4 ]
  • [ 556-96-7 ]
Reference: [1] Journal of the American Chemical Society, 1942, vol. 64, p. 376,381
[2] Justus Liebigs Annalen der Chemie, 1878, vol. 192, p. 210
[3] Chemische Berichte, 1900, vol. 33, p. 1973
[4] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1979, p. 262 - 268
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