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[ CAS No. 365996-04-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 365996-04-9
Chemical Structure| 365996-04-9
Structure of 365996-04-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 365996-04-9 ]

CAS No. :365996-04-9 MDL No. :MFCD21648454
Formula : C10H14N2O2S Boiling Point : -
Linear Structure Formula :- InChI Key :MKRKOWOVJQNWSY-UHFFFAOYSA-N
M.W : 226.30 Pubchem ID :22934779
Synonyms :

Calculated chemistry of [ 365996-04-9 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 61.73
TPSA : 90.02 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.27
Log Po/w (XLOGP3) : 1.57
Log Po/w (WLOGP) : 2.53
Log Po/w (MLOGP) : 1.1
Log Po/w (SILICOS-IT) : 1.43
Consensus Log Po/w : 1.78

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.26
Solubility : 1.23 mg/ml ; 0.00544 mol/l
Class : Soluble
Log S (Ali) : -3.07
Solubility : 0.192 mg/ml ; 0.00085 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.09
Solubility : 0.182 mg/ml ; 0.000805 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.15

Safety of [ 365996-04-9 ]

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 [ 365996-04-9 ]

* 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 [ 365996-04-9 ]
  • Downstream synthetic route of [ 365996-04-9 ]

[ 365996-04-9 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 365996-04-9 ]
  • [ 273-70-1 ]
Reference: [1] Heterocycles, 2004, vol. 63, # 7, p. 1555 - 1561
[2] Patent: EP1270557, 2003, A1,
[3] Patent: US2005/20645, 2005, A1,
[4] Patent: EP1577302, 2005, A1, . Location in patent: Page/Page column 67-68
  • 2
  • [ 64-18-6 ]
  • [ 365996-04-9 ]
  • [ 273-70-1 ]
Reference: [1] Patent: EP1577301, 2005, A1, . Location in patent: Page/Page column 70-71
[2] Patent: EP1405852, 2004, A1, . Location in patent: Page 63-64
  • 3
  • [ 365996-04-9 ]
  • [ 259809-24-0 ]
Reference: [1] Heterocycles, 2004, vol. 63, # 7, p. 1555 - 1561
  • 4
  • [ 98400-69-2 ]
  • [ 365996-04-9 ]
Reference: [1] Heterocycles, 2004, vol. 63, # 7, p. 1555 - 1561
[2] Patent: EP1577301, 2005, A1, . Location in patent: Page/Page column 70
[3] Patent: EP1405852, 2004, A1, . Location in patent: Page 63
[4] Patent: EP1577302, 2005, A1, . Location in patent: Page/Page column 67
  • 5
  • [ 7783-06-4 ]
  • [ 98400-69-2 ]
  • [ 365996-04-9 ]
Reference: [1] Patent: EP1270557, 2003, A1,
[2] Patent: US2005/20645, 2005, A1,
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