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[ CAS No. 139102-34-4 ] {[proInfo.proName]}

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Chemical Structure| 139102-34-4
Chemical Structure| 139102-34-4
Structure of 139102-34-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 139102-34-4 ]

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Product Details of [ 139102-34-4 ]

CAS No. :139102-34-4 MDL No. :MFCD06797867
Formula : C9H9BrO3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :WPGAGRPPDYAZAD-UHFFFAOYSA-N
M.W : 245.07 Pubchem ID :15128242
Synonyms :

Calculated chemistry of [ 139102-34-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 51.91
TPSA : 35.53 ?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) : -5.86 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.48
Log Po/w (XLOGP3) : 2.73
Log Po/w (WLOGP) : 2.24
Log Po/w (MLOGP) : 2.36
Log Po/w (SILICOS-IT) : 2.39
Consensus Log Po/w : 2.44

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.22
Solubility : 0.147 mg/ml ; 0.000599 mol/l
Class : Soluble
Log S (Ali) : -3.13
Solubility : 0.182 mg/ml ; 0.000741 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.46
Solubility : 0.085 mg/ml ; 0.000347 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.68

Safety of [ 139102-34-4 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H317-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 139102-34-4 ]

* 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.

  • Downstream synthetic route of [ 139102-34-4 ]

[ 139102-34-4 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 4775-98-8 ]
  • [ 139102-34-4 ]
  • [ 1352448-52-2 ]
  • 2
  • [ 4775-98-8 ]
  • [ 139102-34-4 ]
  • [ 1352448-56-6 ]
  • 3
  • [ 139102-34-4 ]
  • [ 406719-76-4 ]
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