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[ CAS No. 746668-59-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 746668-59-7
Chemical Structure| 746668-59-7
Chemical Structure| 746668-59-7
Structure of 746668-59-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 746668-59-7 ]

CAS No. :746668-59-7 MDL No. :MFCD09038165
Formula : C7H6BrN3 Boiling Point : -
Linear Structure Formula :- InChI Key :LYFZTLWVHLYBEK-UHFFFAOYSA-N
M.W : 212.05 Pubchem ID :11629857
Synonyms :

Calculated chemistry of [ 746668-59-7 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.14
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 45.65
TPSA : 30.19 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) : -6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.06
Log Po/w (XLOGP3) : 1.84
Log Po/w (WLOGP) : 1.8
Log Po/w (MLOGP) : 2.08
Log Po/w (SILICOS-IT) : 1.58
Consensus Log Po/w : 1.87

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.92
Solubility : 0.255 mg/ml ; 0.0012 mol/l
Class : Soluble
Log S (Ali) : -2.09
Solubility : 1.71 mg/ml ; 0.00804 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.96
Solubility : 0.233 mg/ml ; 0.0011 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.72

Safety of [ 746668-59-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 746668-59-7 ]

* 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 [ 746668-59-7 ]
  • Downstream synthetic route of [ 746668-59-7 ]

[ 746668-59-7 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 42753-71-9 ]
  • [ 746668-59-7 ]
Reference: [1] Journal of Medicinal Chemistry, 2006, vol. 49, # 12, p. 3614 - 3627
[2] Patent: WO2015/157093, 2015, A1,
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