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[ CAS No. 1094070-46-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1094070-46-8
Chemical Structure| 1094070-46-8
Chemical Structure| 1094070-46-8
Structure of 1094070-46-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1094070-46-8 ]

CAS No. :1094070-46-8 MDL No. :MFCD17215754
Formula : C8H9N3S Boiling Point : -
Linear Structure Formula :- InChI Key :MUTMRESYFDVMHM-UHFFFAOYSA-N
M.W : 179.24 Pubchem ID :56965750
Synonyms :

Calculated chemistry of [ 1094070-46-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.25
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.67
TPSA : 55.49 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) : -6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.1
Log Po/w (XLOGP3) : 1.94
Log Po/w (WLOGP) : 1.76
Log Po/w (MLOGP) : 0.44
Log Po/w (SILICOS-IT) : 1.42
Consensus Log Po/w : 1.53

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.66
Solubility : 0.39 mg/ml ; 0.00218 mol/l
Class : Soluble
Log S (Ali) : -2.73
Solubility : 0.334 mg/ml ; 0.00186 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.6
Solubility : 0.453 mg/ml ; 0.00253 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.11

Safety of [ 1094070-46-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H317-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1094070-46-8 ]

* 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 [ 1094070-46-8 ]
  • Downstream synthetic route of [ 1094070-46-8 ]

[ 1094070-46-8 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 936360-80-4 ]
  • [ 823-96-1 ]
  • [ 1094070-46-8 ]
YieldReaction ConditionsOperation in experiment
64% With potassium carbonate In N,N-dimethyl-formamide at 105℃; Part C: A suspension of bromide from Part A (45.6 g), Pd(PPh3)4 (10.8 g), potassium carbonate (77.4 g), trimethylboroxine (46.9 g) and potassium carbonate (77.4 g) in DMF (410 (T)L) was heated overnight under nitrogen at 105C. After cooling, the mixture was diluted with ethyl acetate (1 L), washed with brine (2 x 500 mL), dried <n="42"/>(magnesium sulfate), filtered, concentrated and purified by chromatography on silica gel. The title compound was obtained as a pale yellow solid (21.4 g, 64percent).
64% With potassium carbonate In N,N-dimethyl-formamide at 105℃; Part C: A suspension of bromide from Part B (45.6 g), Pd(PPh3)4 (10.8 g), potassium carbonate (77.4 g), trimethylboroxine (46.9 g) and potassium carbonate (77.4 g) in DMF (410 mL) was heated overnight under nitrogen at 105C. After cooling, the mixture was diluted with ethyl acetate (1 L), washed with brine (2 x 500 mL), dried (magnesium sulfate), filtered, concentrated and purified by chromatography on silica gel. The title compound was obtained as a pale yellow solid (21.4 g, 64percent).
Reference: [1] Patent: WO2009/97233, 2009, A1, . Location in patent: Page/Page column 40; 41
[2] Patent: WO2008/156614, 2008, A2, . Location in patent: Page/Page column 72; 73
  • 2
  • [ 887475-71-0 ]
  • [ 823-96-1 ]
  • [ 1094070-46-8 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 10, p. 3544 - 3549
[2] Bioorganic and Medicinal Chemistry Letters, 2011, vol. 21, # 19, p. 5870 - 5875
  • 3
  • [ 887475-71-0 ]
  • [ 1094070-46-8 ]
Reference: [1] Patent: WO2008/156614, 2008, A2,
  • 4
  • [ 63744-22-9 ]
  • [ 1094070-46-8 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2011, vol. 21, # 19, p. 5870 - 5875
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