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[ CAS No. 6961-82-6 ] {[proInfo.proName]}

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Chemical Structure| 6961-82-6
Chemical Structure| 6961-82-6
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Product Details of [ 6961-82-6 ]

CAS No. :6961-82-6 MDL No. :MFCD00051974
Formula : C6H6ClNO2S Boiling Point : -
Linear Structure Formula :- InChI Key :JCCBZCMSYUSCFM-UHFFFAOYSA-N
M.W : 191.64 Pubchem ID :81410
Synonyms :

Calculated chemistry of [ 6961-82-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.45
TPSA : 68.54 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.94 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.15
Log Po/w (XLOGP3) : 0.74
Log Po/w (WLOGP) : 2.07
Log Po/w (MLOGP) : 0.9
Log Po/w (SILICOS-IT) : 0.63
Consensus Log Po/w : 1.1

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.83
Solubility : 2.82 mg/ml ; 0.0147 mol/l
Class : Very soluble
Log S (Ali) : -1.76
Solubility : 3.34 mg/ml ; 0.0174 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.58
Solubility : 0.502 mg/ml ; 0.00262 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.75

Safety of [ 6961-82-6 ]

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 [ 6961-82-6 ]

* 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 [ 6961-82-6 ]
  • Downstream synthetic route of [ 6961-82-6 ]

[ 6961-82-6 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 6961-82-6 ]
  • [ 3306-62-5 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2008, vol. 18, # 14, p. 3887 - 3890
  • 2
  • [ 6961-82-6 ]
  • [ 111248-89-6 ]
Reference: [1] Patent: US6339098, 2002, B1, . Location in patent: Page column 10
  • 3
  • [ 4858-85-9 ]
  • [ 6961-82-6 ]
  • [ 724442-40-4 ]
  • [ 105985-17-9 ]
Reference: [1] Patent: WO2012/52420, 2012, A1, . Location in patent: Page/Page column 28-29
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