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[ CAS No. 640-61-9 ] {[proInfo.proName]}

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Chemical Structure| 640-61-9
Chemical Structure| 640-61-9
Structure of 640-61-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 640-61-9 ]

CAS No. :640-61-9 MDL No. :MFCD00008285
Formula : C8H11NO2S Boiling Point : -
Linear Structure Formula :- InChI Key :GWLOGZRVYXAHRE-UHFFFAOYSA-N
M.W :185.24 Pubchem ID :12543
Synonyms :

Calculated chemistry of [ 640-61-9 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 47.3
TPSA : 54.55 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) : -6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.62
Log Po/w (XLOGP3) : 1.28
Log Po/w (WLOGP) : 1.98
Log Po/w (MLOGP) : 0.97
Log Po/w (SILICOS-IT) : 0.8
Consensus Log Po/w : 1.33

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.03
Solubility : 1.72 mg/ml ; 0.00927 mol/l
Class : Soluble
Log S (Ali) : -2.03
Solubility : 1.75 mg/ml ; 0.00944 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.15
Solubility : 0.131 mg/ml ; 0.00071 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.79

Safety of [ 640-61-9 ]

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 [ 640-61-9 ]

* 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 [ 640-61-9 ]
  • Downstream synthetic route of [ 640-61-9 ]

[ 640-61-9 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 640-61-9 ]
  • [ 80-11-5 ]
Reference: [1] Chemistry - A European Journal, 2009, vol. 15, # 35, p. 8742 - 8750
[2] Journal of the Chemical Society. Perkin Transactions 2, 1998, # 7, p. 1613 - 1620
[3] Journal of Physical Organic Chemistry, 1998, vol. 11, # 10, p. 756 - 760
[4] Organic Process Research and Development, 2009, vol. 13, # 5, p. 1014 - 1021
[5] Angewandte Chemie - International Edition, 2011, vol. 50, # 26, p. 5952 - 5955
[6] Journal of Labelled Compounds and Radiopharmaceuticals, 2014, vol. 57, # 12, p. 674 - 679
  • 2
  • [ 67764-33-4 ]
  • [ 640-61-9 ]
  • [ 80-11-5 ]
Reference: [1] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 10, p. 1216
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