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[ CAS No. 74695-44-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 74695-44-6
Chemical Structure| 74695-44-6
Structure of 74695-44-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 74695-44-6 ]

CAS No. :74695-44-6 MDL No. :MFCD09953620
Formula : C7H3Cl2NS Boiling Point : -
Linear Structure Formula :- InChI Key :GACWBJMFVQODCY-UHFFFAOYSA-N
M.W : 204.08 Pubchem ID :12628602
Synonyms :

Calculated chemistry of [ 74695-44-6 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.64
TPSA : 41.13 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.02 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.3
Log Po/w (XLOGP3) : 3.55
Log Po/w (WLOGP) : 3.6
Log Po/w (MLOGP) : 2.69
Log Po/w (SILICOS-IT) : 4.42
Consensus Log Po/w : 3.31

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.95
Solubility : 0.023 mg/ml ; 0.000113 mol/l
Class : Soluble
Log S (Ali) : -4.1
Solubility : 0.0163 mg/ml ; 0.0000797 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.21
Solubility : 0.0127 mg/ml ; 0.0000621 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.46

Safety of [ 74695-44-6 ]

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 [ 74695-44-6 ]

* 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 [ 74695-44-6 ]
  • Downstream synthetic route of [ 74695-44-6 ]

[ 74695-44-6 ] Synthesis Path-Upstream   1~11

  • 1
  • [ 74695-44-6 ]
  • [ 65977-55-1 ]
  • [ 272-67-3 ]
Reference: [1] Journal of Chemical Research, Miniprint, 1984, # 3, p. 771 - 795
  • 2
  • [ 74695-44-6 ]
  • [ 65977-55-1 ]
  • [ 272-67-3 ]
Reference: [1] Journal of Chemical Research, Miniprint, 1984, # 3, p. 771 - 795
  • 3
  • [ 17721-06-1 ]
  • [ 141-82-2 ]
  • [ 74695-44-6 ]
Reference: [1] Patent: WO2008/118718, 2008, A2, . Location in patent: Page/Page column 60
  • 4
  • [ 74695-40-2 ]
  • [ 74695-45-7 ]
  • [ 74695-44-6 ]
Reference: [1] Journal of Chemical Research, Miniprint, 1980, # 1, p. 113 - 126
  • 5
  • [ 31823-64-0 ]
  • [ 74695-44-6 ]
Reference: [1] Journal of Chemical Research, Miniprint, 1980, # 1, p. 113 - 126
  • 6
  • [ 74695-28-6 ]
  • [ 74695-44-6 ]
Reference: [1] Journal of Chemical Research, Miniprint, 1980, # 1, p. 113 - 126
  • 7
  • [ 74695-36-6 ]
  • [ 74695-44-6 ]
Reference: [1] Journal of Chemical Research, Miniprint, 1980, # 1, p. 113 - 126
  • 8
  • [ 124-41-4 ]
  • [ 74695-44-6 ]
  • [ 74695-46-8 ]
Reference: [1] Journal of Chemical Research, Miniprint, 1980, # 1, p. 113 - 126
[2] Bioorganic and Medicinal Chemistry Letters, 2004, vol. 14, # 15, p. 3937 - 3941
  • 9
  • [ 124-41-4 ]
  • [ 74695-44-6 ]
  • [ 74695-46-8 ]
  • [ 90690-91-8 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2004, vol. 14, # 15, p. 3937 - 3941
  • 10
  • [ 124-41-4 ]
  • [ 74695-44-6 ]
  • [ 74695-46-8 ]
  • [ 90690-91-8 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2004, vol. 14, # 15, p. 3937 - 3941
  • 11
  • [ 124-41-4 ]
  • [ 74695-44-6 ]
  • [ 90690-91-8 ]
Reference: [1] Journal of Chemical Research, Miniprint, 1984, # 3, p. 771 - 795
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