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[ CAS No. 49764-63-8 ] {[proInfo.proName]}

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Chemical Structure| 49764-63-8
Chemical Structure| 49764-63-8
Structure of 49764-63-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 49764-63-8 ]

CAS No. :49764-63-8 MDL No. :MFCD00795598
Formula : C6H6Br2N2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :TTXGKCVKGXHPRI-UHFFFAOYSA-N
M.W : 265.93 Pubchem ID :12196944
Synonyms :

Calculated chemistry of [ 49764-63-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 2.0
Molar Refractivity : 50.65
TPSA : 52.04 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.54 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.61
Log Po/w (XLOGP3) : 1.94
Log Po/w (WLOGP) : 2.39
Log Po/w (MLOGP) : 2.33
Log Po/w (SILICOS-IT) : 1.78
Consensus Log Po/w : 2.01

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.15
Solubility : 0.186 mg/ml ; 0.0007 mol/l
Class : Soluble
Log S (Ali) : -2.66
Solubility : 0.586 mg/ml ; 0.0022 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.38
Solubility : 0.11 mg/ml ; 0.000412 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.61

Safety of [ 49764-63-8 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 49764-63-8 ]

* 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 [ 49764-63-8 ]
  • Downstream synthetic route of [ 49764-63-8 ]

[ 49764-63-8 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 64-18-6 ]
  • [ 49764-63-8 ]
  • [ 74545-26-9 ]
Reference: [1] Zeitschrift fuer Naturforschung, 1951, vol. 6b, p. 25,33
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