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[ CAS No. 29681-44-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 29681-44-5
Chemical Structure| 29681-44-5
Structure of 29681-44-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 29681-44-5 ]

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Product Details of [ 29681-44-5 ]

CAS No. :29681-44-5 MDL No. :MFCD00173668
Formula : C7H6BrNO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :AAJZXPWBILCHAW-UHFFFAOYSA-N
M.W : 216.03 Pubchem ID :699336
Synonyms :

Calculated chemistry of [ 29681-44-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 43.22
TPSA : 39.19 ?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) : -6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.96
Log Po/w (XLOGP3) : 1.4
Log Po/w (WLOGP) : 1.63
Log Po/w (MLOGP) : 1.09
Log Po/w (SILICOS-IT) : 1.87
Consensus Log Po/w : 1.59

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.33
Solubility : 1.0 mg/ml ; 0.00464 mol/l
Class : Soluble
Log S (Ali) : -1.83
Solubility : 3.22 mg/ml ; 0.0149 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.96
Solubility : 0.237 mg/ml ; 0.0011 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.54

Safety of [ 29681-44-5 ]

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

Application In Synthesis of [ 29681-44-5 ]

* 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.

  • Downstream synthetic route of [ 29681-44-5 ]

[ 29681-44-5 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 29681-44-5 ]
  • [ 581060-27-7 ]
  • C18H26N2O4S [ No CAS ]
  • 2
  • [ 29681-44-5 ]
  • [ 135124-71-9 ]
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