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[ CAS No. 13679-75-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 13679-75-9
Chemical Structure| 13679-75-9
Structure of 13679-75-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 13679-75-9 ]

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Product Details of [ 13679-75-9 ]

CAS No. :13679-75-9 MDL No. :MFCD00005446
Formula : C7H8OS Boiling Point : No data available
Linear Structure Formula :- InChI Key :MFPZQZZWAMAHOY-UHFFFAOYSA-N
M.W : 140.20 Pubchem ID :26179
Synonyms :

Calculated chemistry of [ 13679-75-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.29
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 39.32
TPSA : 45.31 ?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) : -5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.85
Log Po/w (XLOGP3) : 1.72
Log Po/w (WLOGP) : 2.34
Log Po/w (MLOGP) : 1.1
Log Po/w (SILICOS-IT) : 3.12
Consensus Log Po/w : 2.03

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.07
Solubility : 1.19 mg/ml ; 0.00847 mol/l
Class : Soluble
Log S (Ali) : -2.29
Solubility : 0.723 mg/ml ; 0.00516 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.38
Solubility : 0.584 mg/ml ; 0.00417 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.83

Safety of [ 13679-75-9 ]

Signal Word:Warning Class:
Precautionary Statements:P280 UN#:
Hazard Statements:H302-H312-H332 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 13679-75-9 ]

* 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 [ 13679-75-9 ]

[ 13679-75-9 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 13679-75-9 ]
  • [ 19418-11-2 ]
  • 2
  • [ 552331-00-7 ]
  • [ 13679-75-9 ]
  • (E)-3-((4-iodopyridin-2-yl)amino)-1-(thiophen-2-yl)prop-2-en-1-one [ No CAS ]
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