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[ CAS No. 1081-34-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1081-34-1
Chemical Structure| 1081-34-1
Structure of 1081-34-1 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 1081-34-1 ]

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Alternatived Products of [ 1081-34-1 ]

Product Details of [ 1081-34-1 ]

CAS No. :1081-34-1 MDL No. :MFCD00012167
Formula : C12H8S3 Boiling Point : -
Linear Structure Formula :- InChI Key :KXSFECAJUBPPFE-UHFFFAOYSA-N
M.W :248.39 Pubchem ID :65067
Synonyms :
2,2':5',2''-Terthiophene

Calculated chemistry of [ 1081-34-1 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 15
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 70.95
TPSA : 84.72 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -3.86 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.06
Log Po/w (XLOGP3) : 5.57
Log Po/w (WLOGP) : 5.21
Log Po/w (MLOGP) : 3.37
Log Po/w (SILICOS-IT) : 7.11
Consensus Log Po/w : 4.86

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.5
Solubility : 0.000791 mg/ml ; 0.00000318 mol/l
Class : Moderately soluble
Log S (Ali) : -7.11
Solubility : 0.0000193 mg/ml ; 0.0000000776 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -5.24
Solubility : 0.00142 mg/ml ; 0.0000057 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.9

Safety of [ 1081-34-1 ]

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

Application In Synthesis of [ 1081-34-1 ]

* 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.

  • Upstream synthesis route of [ 1081-34-1 ]
  • Downstream synthetic route of [ 1081-34-1 ]

[ 1081-34-1 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 1003-09-4 ]
  • [ 3141-27-3 ]
  • [ 1081-34-1 ]
  • [ 3480-11-3 ]
Reference: [1] Helvetica Chimica Acta, 1999, vol. 82, # 12, p. 2160 - 2171
  • 2
  • [ 3141-27-3 ]
  • [ 5713-61-1 ]
  • [ 1081-34-1 ]
  • [ 3480-11-3 ]
Reference: [1] Tetrahedron, 1985, vol. 41, # 10, p. 1919 - 1930
[2] Gazzetta Chimica Italiana, 1985, vol. 115, # 11, p. 575 - 584
  • 3
  • [ 3141-27-3 ]
  • [ 6165-68-0 ]
  • [ 1081-34-1 ]
  • [ 492-97-7 ]
  • [ 3480-11-3 ]
Reference: [1] Journal of Organic Chemistry, 2002, vol. 67, # 25, p. 8877 - 8884
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