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[ CAS No. 1393803-55-8 ] {[proInfo.proName]}

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Chemical Structure| 1393803-55-8
Chemical Structure| 1393803-55-8
Structure of 1393803-55-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1393803-55-8 ]

CAS No. :1393803-55-8 MDL No. :MFCD25958795
Formula : C9H5ClO3S Boiling Point : -
Linear Structure Formula :- InChI Key :HYDDMVANLIFXSD-UHFFFAOYSA-N
M.W : 228.65 Pubchem ID :62706326
Synonyms :

Calculated chemistry of [ 1393803-55-8 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 55.82
TPSA : 85.77 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) : -5.12 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.55
Log Po/w (XLOGP3) : 3.62
Log Po/w (WLOGP) : 2.96
Log Po/w (MLOGP) : 1.92
Log Po/w (SILICOS-IT) : 3.14
Consensus Log Po/w : 2.64

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.95
Solubility : 0.0258 mg/ml ; 0.000113 mol/l
Class : Soluble
Log S (Ali) : -5.11
Solubility : 0.00178 mg/ml ; 0.00000778 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -2.77
Solubility : 0.393 mg/ml ; 0.00172 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.29

Safety of [ 1393803-55-8 ]

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 [ 1393803-55-8 ]

* 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 [ 1393803-55-8 ]
  • Downstream synthetic route of [ 1393803-55-8 ]

[ 1393803-55-8 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 6280-88-2 ]
  • [ 1393803-55-8 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 15, p. 5031 - 5034
  • 2
  • [ 42087-80-9 ]
  • [ 1393803-55-8 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 15, p. 5031 - 5034
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