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[ CAS No. 1252900-85-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1252900-85-8
Chemical Structure| 1252900-85-8
Chemical Structure| 1252900-85-8
Structure of 1252900-85-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1252900-85-8 ]

CAS No. :1252900-85-8 MDL No. :MFCD24502450
Formula : C8H7ClO2S Boiling Point : -
Linear Structure Formula :- InChI Key :GLJZZDMCKDFNNF-UHFFFAOYSA-N
M.W : 202.66 Pubchem ID :66760913
Synonyms :

Calculated chemistry of [ 1252900-85-8 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.38
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.75
TPSA : 65.54 Ų

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) : -5.17 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.76
Log Po/w (XLOGP3) : 3.33
Log Po/w (WLOGP) : 2.91
Log Po/w (MLOGP) : 2.17
Log Po/w (SILICOS-IT) : 3.56
Consensus Log Po/w : 2.75

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.37
Solubility : 0.0863 mg/ml ; 0.000426 mol/l
Class : Soluble
Log S (Ali) : -4.38
Solubility : 0.00839 mg/ml ; 0.0000414 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -2.26
Solubility : 1.11 mg/ml ; 0.00548 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.48

Safety of [ 1252900-85-8 ]

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 [ 1252900-85-8 ]

* 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 [ 1252900-85-8 ]

[ 1252900-85-8 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 124-38-9 ]
  • [ 1252903-07-3 ]
  • [ 1252900-85-8 ]
Reference: [1] Patent: US2012/46292, 2012, A1, . Location in patent: Page/Page column 16
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