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[ CAS No. 3112-88-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 3112-88-7
Chemical Structure| 3112-88-7
Chemical Structure| 3112-88-7
Structure of 3112-88-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 3112-88-7 ]

CAS No. :3112-88-7 MDL No. :MFCD00025040
Formula : C13H12O2S Boiling Point : -
Linear Structure Formula :- InChI Key :FABCMLOTUSCWOR-UHFFFAOYSA-N
M.W : 232.30 Pubchem ID :76561
Synonyms :

Calculated chemistry of [ 3112-88-7 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.08
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 64.02
TPSA : 42.52 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.92
Log Po/w (XLOGP3) : 2.05
Log Po/w (WLOGP) : 3.59
Log Po/w (MLOGP) : 3.07
Log Po/w (SILICOS-IT) : 2.66
Consensus Log Po/w : 2.66

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.93
Solubility : 0.274 mg/ml ; 0.00118 mol/l
Class : Soluble
Log S (Ali) : -2.57
Solubility : 0.623 mg/ml ; 0.00268 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.25
Solubility : 0.0013 mg/ml ; 0.00000561 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.49

Safety of [ 3112-88-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P301+P312-P302+P352-P304+P340-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 3112-88-7 ]

* 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 [ 3112-88-7 ]
  • Downstream synthetic route of [ 3112-88-7 ]

[ 3112-88-7 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 3112-88-7 ]
  • [ 100-00-5 ]
  • [ 719-64-2 ]
Reference: [1] Polish Journal of Chemistry, 1998, vol. 72, # 11, p. 2384 - 2388
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