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[ CAS No. 161796-10-7 ] {[proInfo.proName]}

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Chemical Structure| 161796-10-7
Chemical Structure| 161796-10-7
Structure of 161796-10-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 161796-10-7 ]

CAS No. :161796-10-7 MDL No. :MFCD06797598
Formula : C9H7BrO4 Boiling Point : No data available
Linear Structure Formula :- InChI Key :QIXJVAGZPJKDGY-UHFFFAOYSA-N
M.W : 259.05 Pubchem ID :22593641
Synonyms :

Calculated chemistry of [ 161796-10-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.11
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 52.38
TPSA : 63.6 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.91
Log Po/w (XLOGP3) : 2.52
Log Po/w (WLOGP) : 1.93
Log Po/w (MLOGP) : 2.23
Log Po/w (SILICOS-IT) : 1.8
Consensus Log Po/w : 2.08

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.15
Solubility : 0.182 mg/ml ; 0.000703 mol/l
Class : Soluble
Log S (Ali) : -3.5
Solubility : 0.0816 mg/ml ; 0.000315 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.7
Solubility : 0.513 mg/ml ; 0.00198 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.8

Safety of [ 161796-10-7 ]

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 [ 161796-10-7 ]

* 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 [ 161796-10-7 ]
  • Downstream synthetic route of [ 161796-10-7 ]

[ 161796-10-7 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 161796-10-7 ]
  • [ 453566-14-8 ]
Reference: [1] Patent: WO2013/37705, 2013, A2,
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