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[ CAS No. 58255-18-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 58255-18-8
Chemical Structure| 58255-18-8
Structure of 58255-18-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 58255-18-8 ]

CAS No. :58255-18-8 MDL No. :MFCD04625435
Formula : C6H9NS Boiling Point : -
Linear Structure Formula :- InChI Key :TTXJMSRLGMWEJZ-UHFFFAOYSA-N
M.W : 127.21 Pubchem ID :436153
Synonyms :

Calculated chemistry of [ 58255-18-8 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.33
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 36.89
TPSA : 40.27 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) : -6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.9
Log Po/w (XLOGP3) : 1.12
Log Po/w (WLOGP) : 1.32
Log Po/w (MLOGP) : 0.84
Log Po/w (SILICOS-IT) : 2.5
Consensus Log Po/w : 1.54

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.66
Solubility : 2.75 mg/ml ; 0.0216 mol/l
Class : Very soluble
Log S (Ali) : -1.56
Solubility : 3.51 mg/ml ; 0.0276 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.47
Solubility : 0.432 mg/ml ; 0.0034 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.6

Safety of [ 58255-18-8 ]

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 [ 58255-18-8 ]

* 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 [ 58255-18-8 ]
  • Downstream synthetic route of [ 58255-18-8 ]

[ 58255-18-8 ] Synthesis Path-Upstream   1~14

  • 1
  • [ 98-03-3 ]
  • [ 74-89-5 ]
  • [ 58255-18-8 ]
Reference: [1] Journal of Organic Chemistry, 2005, vol. 70, # 13, p. 5327 - 5330
[2] Patent: WO2008/125833, 2008, A1, . Location in patent: Page/Page column 60
  • 2
  • [ 1378536-60-7 ]
  • [ 58255-18-8 ]
Reference: [1] Patent: CN103664930, 2016, B, . Location in patent: Paragraph 0037; 0040
[2] Organic and Biomolecular Chemistry, 2017, vol. 15, # 16, p. 3507 - 3518
  • 3
  • [ 765-50-4 ]
  • [ 74-89-5 ]
  • [ 58255-18-8 ]
Reference: [1] European Journal of Medicinal Chemistry, 2013, vol. 64, p. 16 - 22
  • 4
  • [ 54433-71-5 ]
  • [ 58255-18-8 ]
Reference: [1] Tetrahedron, 2004, vol. 60, # 3, p. 569 - 575
[2] Organic Letters, 2011, vol. 13, # 4, p. 600 - 603
  • 5
  • [ 98-03-3 ]
  • [ 58255-18-8 ]
Reference: [1] Tetrahedron, 2004, vol. 60, # 3, p. 569 - 575
[2] Organic Letters, 2011, vol. 13, # 4, p. 600 - 603
  • 6
  • [ 765-50-4 ]
  • [ 58255-18-8 ]
Reference: [1] Journal of the American Chemical Society, 1942, vol. 64, p. 477,479
  • 7
  • [ 39880-77-8 ]
  • [ 58255-18-8 ]
Reference: [1] Journal of the American Chemical Society, 1959, vol. 81, p. 3725,3726
  • 8
  • [ 850638-58-3 ]
  • [ 58255-18-8 ]
Reference: [1] Journal of the American Chemical Society, 1949, vol. 71, p. 3922,3923
  • 9
  • [ 27757-85-3 ]
  • [ 58255-18-8 ]
Reference: [1] Patent: CN103664930, 2016, B,
[2] Organic and Biomolecular Chemistry, 2017, vol. 15, # 16, p. 3507 - 3518
  • 10
  • [ 98-03-3 ]
  • [ 593-51-1 ]
  • [ 58255-18-8 ]
Reference: [1] Journal of Medicinal Chemistry, 2017, vol. 60, # 3, p. 972 - 986
  • 11
  • [ 27757-85-3 ]
  • [ 67-56-1 ]
  • [ 58255-18-8 ]
  • [ 26019-17-0 ]
Reference: [1] Angewandte Chemie - International Edition, 2018, vol. 57, # 21, p. 6166 - 6170[2] Angew. Chem., 2018, vol. 130, p. 6274 - 6278,5
  • 12
  • [ 401485-19-6 ]
  • [ 58255-18-8 ]
Reference: [1] Patent: CN103664930, 2016, B,
  • 13
  • [ 765-50-4 ]
  • [ 74-89-5 ]
  • [ 58255-18-8 ]
Reference: [1] Patent: US2548898, 1945, ,
  • 14
  • [ 7647-01-0 ]
  • [ 850638-58-3 ]
  • [ 98-03-3 ]
  • [ 58255-18-8 ]
Reference: [1] Journal of the American Chemical Society, 1949, vol. 71, p. 3922,3923
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