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[ CAS No. 13534-90-2 ] {[proInfo.proName]}

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Chemical Structure| 13534-90-2
Chemical Structure| 13534-90-2
Structure of 13534-90-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 13534-90-2 ]

CAS No. :13534-90-2 MDL No. :MFCD00234016
Formula : C5H3Br2N Boiling Point : -
Linear Structure Formula :- InChI Key :ZFZWZGANFCWADD-UHFFFAOYSA-N
M.W : 236.89 Pubchem ID :817106
Synonyms :

Calculated chemistry of [ 13534-90-2 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 39.64
TPSA : 12.89 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) : -6.16 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.87
Log Po/w (XLOGP3) : 2.23
Log Po/w (WLOGP) : 2.61
Log Po/w (MLOGP) : 2.01
Log Po/w (SILICOS-IT) : 2.8
Consensus Log Po/w : 2.31

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.27
Solubility : 0.128 mg/ml ; 0.000539 mol/l
Class : Soluble
Log S (Ali) : -2.14
Solubility : 1.73 mg/ml ; 0.00731 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.74
Solubility : 0.0435 mg/ml ; 0.000184 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.44

Safety of [ 13534-90-2 ]

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 [ 13534-90-2 ]

* 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 [ 13534-90-2 ]
  • Downstream synthetic route of [ 13534-90-2 ]

[ 13534-90-2 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 13534-90-2 ]
  • [ 13534-98-0 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1945, vol. 64, p. 85,98[2] Recueil des Travaux Chimiques des Pays-Bas, 1950, vol. 69, p. 673,681
  • 2
  • [ 13534-90-2 ]
  • [ 13534-98-0 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1945, vol. 64, p. 85,98[2] Recueil des Travaux Chimiques des Pays-Bas, 1950, vol. 69, p. 673,681
  • 3
  • [ 110-86-1 ]
  • [ 13534-90-2 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1945, vol. 64, p. 85,98[2] Recueil des Travaux Chimiques des Pays-Bas, 1950, vol. 69, p. 673,681
  • 4
  • [ 13534-90-2 ]
  • [ 84539-34-4 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1945, vol. 64, p. 85,98[2] Recueil des Travaux Chimiques des Pays-Bas, 1950, vol. 69, p. 673,681
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