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[ CAS No. 925672-89-5 ] {[proInfo.proName]}

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Chemical Structure| 925672-89-5
Chemical Structure| 925672-89-5
Structure of 925672-89-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 925672-89-5 ]

CAS No. :925672-89-5 MDL No. :MFCD09999218
Formula : C9H5BrN2 Boiling Point : -
Linear Structure Formula :- InChI Key :JFJQZQISHKWUQJ-UHFFFAOYSA-N
M.W : 221.05 Pubchem ID :52987741
Synonyms :

Calculated chemistry of [ 925672-89-5 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.11
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 48.38
TPSA : 47.58 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) : -6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.72
Log Po/w (XLOGP3) : 1.99
Log Po/w (WLOGP) : 2.39
Log Po/w (MLOGP) : 1.8
Log Po/w (SILICOS-IT) : 2.79
Consensus Log Po/w : 2.14

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.77
Solubility : 0.377 mg/ml ; 0.00171 mol/l
Class : Soluble
Log S (Ali) : -2.62
Solubility : 0.536 mg/ml ; 0.00242 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.83
Solubility : 0.0324 mg/ml ; 0.000147 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.77

Safety of [ 925672-89-5 ]

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 [ 925672-89-5 ]

* 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 [ 925672-89-5 ]
  • Downstream synthetic route of [ 925672-89-5 ]

[ 925672-89-5 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 179897-89-3 ]
  • [ 105-34-0 ]
  • [ 925672-89-5 ]
Reference: [1] Tetrahedron Letters, 2007, vol. 48, # 3, p. 487 - 489
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