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[ CAS No. 91872-10-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 91872-10-5
Chemical Structure| 91872-10-5
Structure of 91872-10-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 91872-10-5 ]

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Product Details of [ 91872-10-5 ]

CAS No. :91872-10-5 MDL No. :MFCD00068229
Formula : C6H6Br2N2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :BLUYMDMBXIMIGK-UHFFFAOYSA-N
M.W : 265.93 Pubchem ID :522994
Synonyms :

Calculated chemistry of [ 91872-10-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 49.01
TPSA : 38.91 ?2

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) : -6.3 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.99
Log Po/w (XLOGP3) : 2.29
Log Po/w (WLOGP) : 2.51
Log Po/w (MLOGP) : 2.08
Log Po/w (SILICOS-IT) : 2.45
Consensus Log Po/w : 2.26

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.38
Solubility : 0.112 mg/ml ; 0.000421 mol/l
Class : Soluble
Log S (Ali) : -2.74
Solubility : 0.479 mg/ml ; 0.0018 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.76
Solubility : 0.0463 mg/ml ; 0.000174 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 91872-10-5 ]

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

Application In Synthesis of [ 91872-10-5 ]

* 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 [ 91872-10-5 ]

[ 91872-10-5 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 91872-10-5 ]
  • [ 1000018-58-5 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2003, vol. 13, # 2, p. 273 - 276
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