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[ CAS No. 184040-74-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 184040-74-2
Chemical Structure| 184040-74-2
Structure of 184040-74-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 184040-74-2 ]

CAS No. :184040-74-2 MDL No. :MFCD18642943
Formula : C9H7ClN2O5S2 Boiling Point : -
Linear Structure Formula :- InChI Key :BFHXYQAPYRDEDW-UHFFFAOYSA-N
M.W : 322.75 Pubchem ID :10805820
Synonyms :

Calculated chemistry of [ 184040-74-2 ]

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.11
Num. rotatable bonds : 4
Num. H-bond acceptors : 6.0
Num. H-bond donors : 2.0
Molar Refractivity : 68.43
TPSA : 146.12 Ų

Pharmacokinetics

GI absorption : Low
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) : -7.0 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.2
Log Po/w (XLOGP3) : 1.79
Log Po/w (WLOGP) : 3.09
Log Po/w (MLOGP) : 0.5
Log Po/w (SILICOS-IT) : 1.68
Consensus Log Po/w : 1.65

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.09
Solubility : 0.26 mg/ml ; 0.000805 mol/l
Class : Soluble
Log S (Ali) : -4.48
Solubility : 0.0108 mg/ml ; 0.0000333 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.36
Solubility : 0.142 mg/ml ; 0.00044 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.25

Safety of [ 184040-74-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 184040-74-2 ]

* 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 [ 184040-74-2 ]
  • Downstream synthetic route of [ 184040-74-2 ]

[ 184040-74-2 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 184644-72-2 ]
  • [ 184040-74-2 ]
Reference: [1] Patent: US6342610, 2002, B2, . Location in patent: Page column 100
[2] Journal of Medicinal Chemistry, 1997, vol. 40, # 11, p. 1682 - 1689
[3] Bioorganic and Medicinal Chemistry Letters, 1997, vol. 7, # 16, p. 2093 - 2098
[4] Patent: US2001/56183, 2001, A1,
[5] Patent: US2008/255036, 2008, A1, . Location in patent: Page/Page column 65-66
[6] Patent: US2013/197045, 2013, A1, . Location in patent: Page/Page column 0137; 0138; 0139
  • 2
  • [ 59337-92-7 ]
  • [ 184040-74-2 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 1997, vol. 7, # 16, p. 2093 - 2098
[2] Patent: US2013/197045, 2013, A1,
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