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[ CAS No. 62266-81-3 ]

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3d Animation Molecule Structure of 62266-81-3
Chemical Structure| 62266-81-3
Chemical Structure| 62266-81-3
Structure of 62266-81-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 62266-81-3 ]

CAS No. :62266-81-3 MDL No. :MFCD07783782
Formula : C7H4ClNOS Boiling Point : -
Linear Structure Formula :- InChI Key :PUQHEPFUBPHTCG-UHFFFAOYSA-N
M.W :185.63 g/mol Pubchem ID :188443
Synonyms :

Calculated chemistry of [ 62266-81-3 ]

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 : 1.0
Molar Refractivity : 47.46
TPSA : 61.1 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.61
Log Po/w (XLOGP3) : 2.39
Log Po/w (WLOGP) : 2.24
Log Po/w (MLOGP) : 1.91
Log Po/w (SILICOS-IT) : 3.93
Consensus Log Po/w : 2.42

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.1
Solubility : 0.147 mg/ml ; 0.000791 mol/l
Class : Soluble
Log S (Ali) : -3.31
Solubility : 0.09 mg/ml ; 0.000485 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.49
Solubility : 0.0595 mg/ml ; 0.000321 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.14

Safety of [ 62266-81-3 ]

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 [ 62266-81-3 ]

* 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 [ 62266-81-3 ]
  • Downstream synthetic route of [ 62266-81-3 ]

[ 62266-81-3 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 70292-67-0 ]
  • [ 62266-81-3 ]
Reference: [1] Patent: US4353919, 1982, A,
[2] Journal of the Chemical Society, 1935, p. 1755,1760
  • 2
  • [ 3622-23-9 ]
  • [ 62266-81-3 ]
Reference: [1] Farmaco, Edizione Scientifica, 1977, vol. 32, p. 348 - 354
[2] Patent: US4353919, 1982, A,
  • 3
  • [ 22001-51-0 ]
  • [ 62266-81-3 ]
Reference: [1] Journal of the Chemical Society, 1935, p. 1755,1760
  • 4
  • [ 95-24-9 ]
  • [ 62266-81-3 ]
Reference: [1] Farmaco, Edizione Scientifica, 1977, vol. 32, p. 348 - 354
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