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[ CAS No. 259810-12-3 ] {[proInfo.proName]}

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Chemical Structure| 259810-12-3
Chemical Structure| 259810-12-3
Structure of 259810-12-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 259810-12-3 ]

CAS No. :259810-12-3 MDL No. :MFCD08690160
Formula : C6H8N2OS Boiling Point : -
Linear Structure Formula :- InChI Key :HEBMTQWTUCFOEB-UHFFFAOYSA-N
M.W : 156.21 Pubchem ID :22224448
Synonyms :

Calculated chemistry of [ 259810-12-3 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.5
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 40.23
TPSA : 76.38 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.0 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.46
Log Po/w (XLOGP3) : 0.36
Log Po/w (WLOGP) : 0.65
Log Po/w (MLOGP) : -0.29
Log Po/w (SILICOS-IT) : 2.27
Consensus Log Po/w : 0.89

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.41
Solubility : 6.14 mg/ml ; 0.0393 mol/l
Class : Very soluble
Log S (Ali) : -1.53
Solubility : 4.62 mg/ml ; 0.0296 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.49
Solubility : 5.04 mg/ml ; 0.0323 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.67

Safety of [ 259810-12-3 ]

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 [ 259810-12-3 ]

* 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 [ 259810-12-3 ]
  • Downstream synthetic route of [ 259810-12-3 ]

[ 259810-12-3 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 29943-42-8 ]
  • [ 420-04-2 ]
  • [ 259810-12-3 ]
YieldReaction ConditionsOperation in experiment
64% With pyrrolidine; sulfur In isopropyl alcohol at 20℃; for 1.5 h; A mixture of tetrahydro-4H-pyran-4-one (500 mg, 4.99 mmol), sulfur (160 mg, 4.99 mmol), cyanamide (210 mg, 4.99 mmol) and pyrrolidine (4 μ^, 0.05 mmol) in isopropanol (3 mL) was stirred at room temperature for 1.5h .The reaction was partitioned between water and EtOAc and the aqueous phase extracted with further EtOAc. The combined organics were washed with water, brine and dried (MgS04). The crude material was purified by flash chromatography, eluting with MeOH (0 - 10percent) in DCM to give the title compound as a yellow oil, which crystallized upon standing (500 mg, 64 percent). MS: mJz = 156.9 (M + H)+.
Reference: [1] Patent: WO2016/1341, 2016, A1, . Location in patent: Page/Page column 85
[2] Patent: WO2009/67613, 2009, A1, . Location in patent: Page/Page column 129
  • 2
  • [ 420-04-2 ]
  • [ 259810-12-3 ]
Reference: [1] Patent: EP1577301, 2005, A1, . Location in patent: Page/Page column 81
[2] Patent: US2008/58335, 2008, A1, . Location in patent: Page/Page column 52
  • 3
  • [ 17356-08-0 ]
  • [ 259810-12-3 ]
Reference: [1] Patent: WO2005/66145, 2005, A1, . Location in patent: Page/Page column 190-191
  • 4
  • [ 98021-79-5 ]
  • [ 17356-08-0 ]
  • [ 259810-12-3 ]
Reference: [1] European Journal of Medicinal Chemistry, 2017, vol. 139, p. 128 - 152
  • 5
  • [ 123-75-1 ]
  • [ 29943-42-8 ]
  • [ 420-04-2 ]
  • [ 259810-12-3 ]
Reference: [1] Patent: EP1577302, 2005, A1, . Location in patent: Page/Page column 78
  • 6
  • [ 62936-76-9 ]
  • [ 259810-12-3 ]
Reference: [1] Patent: EP1405852, 2004, A1, . Location in patent: Page 74
  • 7
  • [ 29943-42-8 ]
  • [ 259810-12-3 ]
Reference: [1] European Journal of Medicinal Chemistry, 2017, vol. 139, p. 128 - 152
  • 8
  • [ 17356-08-0 ]
  • [ 160427-98-5 ]
  • [ 259810-12-3 ]
Reference: [1] Patent: WO2013/10453, 2013, A1, . Location in patent: Page/Page column 216
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