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[ CAS No. 13195-50-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 13195-50-1
Chemical Structure| 13195-50-1
Structure of 13195-50-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 13195-50-1 ]

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Product Details of [ 13195-50-1 ]

CAS No. :13195-50-1 MDL No. :MFCD00022493
Formula : C4H2BrNO2S Boiling Point : No data available
Linear Structure Formula :- InChI Key :ZPNFMDYBAQDFDY-UHFFFAOYSA-N
M.W : 208.03 Pubchem ID :83222
Synonyms :

Calculated chemistry of [ 13195-50-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 40.84
TPSA : 74.06 ?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) : -5.59 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.5
Log Po/w (XLOGP3) : 2.79
Log Po/w (WLOGP) : 2.42
Log Po/w (MLOGP) : 1.39
Log Po/w (SILICOS-IT) : 1.21
Consensus Log Po/w : 1.86

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.23
Solubility : 0.122 mg/ml ; 0.000585 mol/l
Class : Soluble
Log S (Ali) : -4.0
Solubility : 0.0207 mg/ml ; 0.0000996 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -1.91
Solubility : 2.58 mg/ml ; 0.0124 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.64

Safety of [ 13195-50-1 ]

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

Application In Synthesis of [ 13195-50-1 ]

* 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 [ 13195-50-1 ]

[ 13195-50-1 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 110-89-4 ]
  • [ 4298-52-6 ]
  • [ 13195-50-1 ]
  • 1-[2-(5-nitrothien-2-yl)-1-(thien-2-yl)vinyl]piperidine [ No CAS ]
  • 2
  • [ 878886-76-1 ]
  • [ 13195-50-1 ]
  • 2-(5-methoxythien-2-ylethynyl)-5-nitrothiophene [ No CAS ]
  • 3
  • [ 878886-78-3 ]
  • [ 13195-50-1 ]
  • 2-(5-methoxythien-2-ylethynyl)-5-(5-nitrothienylethynyl)thiophene [ No CAS ]
  • 4
  • [ 878886-80-7 ]
  • [ 13195-50-1 ]
  • C23H11NO3S4 [ No CAS ]
  • 5
  • [ 878886-82-9 ]
  • [ 13195-50-1 ]
  • C29H13NO3S5 [ No CAS ]
  • 6
  • [ 878886-84-1 ]
  • [ 13195-50-1 ]
  • C35H15NO3S6 [ No CAS ]
  • 7
  • [ 13195-50-1 ]
  • [ 171290-94-1 ]
  • [ 450358-65-3 ]
  • dimethyl 2,2'-[2-(2-methoxy-2-oxoethoxy)-4-(5''-nitro-2,2';5',2''-terthien-5-yl)phenyl]imino}diacetate [ No CAS ]
  • 8
  • [ 13195-50-1 ]
  • [ 492-97-7 ]
  • [ 122845-17-4 ]
  • 9
  • [ 13195-50-1 ]
  • [ 100-67-4 ]
  • [ 190966-67-7 ]
  • 10
  • [ 888504-62-9 ]
  • [ 13195-50-1 ]
  • 2-[5-(butylthio)thien-2-ylethynyl]-5-nitrothiophene [ No CAS ]
  • 11
  • [ 888504-75-4 ]
  • [ 13195-50-1 ]
  • 2-[5-(dodecylthio)thien-2-ylethynyl]-5-nitrothiophene [ No CAS ]
  • 12
  • [ 892878-83-0 ]
  • [ 13195-50-1 ]
  • [ 892878-91-0 ]
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