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[ CAS No. 56181-38-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 56181-38-5
Chemical Structure| 56181-38-5
Chemical Structure| 56181-38-5
Structure of 56181-38-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 56181-38-5 ]

CAS No. :56181-38-5 MDL No. :MFCD03861147
Formula : C5H6BrN3 Boiling Point : -
Linear Structure Formula :- InChI Key :ZRTRFVAUWLQCLV-UHFFFAOYSA-N
M.W : 188.03 Pubchem ID :824636
Synonyms :

Calculated chemistry of [ 56181-38-5 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 39.04
TPSA : 37.81 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.64
Log Po/w (XLOGP3) : 1.21
Log Po/w (WLOGP) : 1.09
Log Po/w (MLOGP) : 0.51
Log Po/w (SILICOS-IT) : 1.28
Consensus Log Po/w : 1.15

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.2
Solubility : 1.2 mg/ml ; 0.00638 mol/l
Class : Soluble
Log S (Ali) : -1.6
Solubility : 4.71 mg/ml ; 0.0251 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.94
Solubility : 0.213 mg/ml ; 0.00114 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.58

Safety of [ 56181-38-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 56181-38-5 ]

* 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 [ 56181-38-5 ]
  • Downstream synthetic route of [ 56181-38-5 ]

[ 56181-38-5 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 22632-10-6 ]
  • [ 56181-38-5 ]
Reference: [1] Journal of Organic Chemistry, 1983, vol. 48, # 7, p. 1064 - 1069
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