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[ CAS No. 66304-01-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 66304-01-6
Chemical Structure| 66304-01-6
Structure of 66304-01-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 66304-01-6 ]

CAS No. :66304-01-6 MDL No. :MFCD00132960
Formula : C7H4O3S2 Boiling Point : -
Linear Structure Formula :- InChI Key :JUDOLRSMWHVKGX-UHFFFAOYSA-N
M.W : 200.24 Pubchem ID :3009847
Synonyms :

Calculated chemistry of [ 66304-01-6 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 45.59
TPSA : 84.89 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) : -6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.12
Log Po/w (WLOGP) : 2.34
Log Po/w (MLOGP) : 0.43
Log Po/w (SILICOS-IT) : 1.44
Consensus Log Po/w : 1.07

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.16
Solubility : 1.39 mg/ml ; 0.00697 mol/l
Class : Soluble
Log S (Ali) : -2.5
Solubility : 0.639 mg/ml ; 0.00319 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.6
Solubility : 0.504 mg/ml ; 0.00252 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.57

Safety of [ 66304-01-6 ]

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

Application In Synthesis of [ 66304-01-6 ]

* 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 [ 66304-01-6 ]
  • Downstream synthetic route of [ 66304-01-6 ]

[ 66304-01-6 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 1677-27-6 ]
  • [ 66304-01-6 ]
Reference: [1] Organic Preparations and Procedures International, 1992, vol. 24, # 4, p. 488 - 492
[2] Journal of Organic Chemistry, 1990, vol. 55, # 15, p. 4693 - 4699
[3] Synthesis, 1999, # 1, p. 43 - 45
  • 2
  • [ 147-93-3 ]
  • [ 66304-01-6 ]
Reference: [1] Synthesis, 1999, # 1, p. 43 - 45
[2] Journal of Organic Chemistry, 1990, vol. 55, # 15, p. 4693 - 4699
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