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[ CAS No. 114943-05-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 114943-05-4
Chemical Structure| 114943-05-4
Chemical Structure| 114943-05-4
Structure of 114943-05-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 114943-05-4 ]

CAS No. :114943-05-4 MDL No. :MFCD01570124
Formula : C7H9NO2S Boiling Point : -
Linear Structure Formula :- InChI Key :WGXXITACOCKKFJ-UHFFFAOYSA-N
M.W : 171.22 Pubchem ID :12710776
Synonyms :

Calculated chemistry of [ 114943-05-4 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.29
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 44.97
TPSA : 80.56 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.94
Log Po/w (XLOGP3) : 1.73
Log Po/w (WLOGP) : 1.43
Log Po/w (MLOGP) : 0.64
Log Po/w (SILICOS-IT) : 2.09
Consensus Log Po/w : 1.57

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.2
Solubility : 1.09 mg/ml ; 0.00637 mol/l
Class : Soluble
Log S (Ali) : -3.04
Solubility : 0.157 mg/ml ; 0.000916 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.77
Solubility : 2.93 mg/ml ; 0.0171 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.4

Safety of [ 114943-05-4 ]

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

Application In Synthesis of [ 114943-05-4 ]

* 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 [ 114943-05-4 ]

[ 114943-05-4 ] Synthesis Path-Downstream   1~12

  • 2
  • [ 114943-05-4 ]
  • [ 57-06-7 ]
  • [ 120079-86-9 ]
  • 4
  • [ 114943-05-4 ]
  • [ 169831-69-0 ]
  • 5
  • [ 114943-05-4 ]
  • [ 1028274-03-4 ]
  • 6
  • [ 114943-05-4 ]
  • 4,7-dihydro-2-methyl-7-oxo-5-<(1H-tetrazol-5-ylamino)carbonyl>thieno<3,2-b>pyridine-3-carboxylic acid, methyl ester [ No CAS ]
  • 7
  • [ 114943-05-4 ]
  • 4-(3-{2-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-ethyl}-ureido)-2-methyl-thiophene-3-carboxylic acid methyl ester [ No CAS ]
  • 8
  • [ 114943-05-4 ]
  • [ 110164-56-2 ]
  • 9
  • [ 114943-05-4 ]
  • [ 118235-93-1 ]
  • 10
  • [ 114943-05-4 ]
  • [ 120079-36-9 ]
  • 11
  • [ 114943-05-4 ]
  • [ 126080-08-8 ]
  • 12
  • [ 114943-05-4 ]
  • [ 126080-25-9 ]
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