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[ CAS No. 856013-04-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 856013-04-2
Chemical Structure| 856013-04-2
Chemical Structure| 856013-04-2
Structure of 856013-04-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 856013-04-2 ]

CAS No. :856013-04-2 MDL No. :MFCD14702808
Formula : C5H5BrN2O2S Boiling Point : -
Linear Structure Formula :- InChI Key :WAYSQXHNUWIYPM-UHFFFAOYSA-N
M.W : 237.07 Pubchem ID :57345816
Synonyms :

Calculated chemistry of [ 856013-04-2 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.93
TPSA : 81.43 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.2 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.14
Log Po/w (XLOGP3) : 0.77
Log Po/w (WLOGP) : 1.57
Log Po/w (MLOGP) : -0.52
Log Po/w (SILICOS-IT) : 0.26
Consensus Log Po/w : 0.65

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.13
Solubility : 1.75 mg/ml ; 0.00737 mol/l
Class : Soluble
Log S (Ali) : -2.06
Solubility : 2.06 mg/ml ; 0.0087 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.45
Solubility : 0.841 mg/ml ; 0.00355 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.1

Safety of [ 856013-04-2 ]

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 [ 856013-04-2 ]

* 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 [ 856013-04-2 ]
  • Downstream synthetic route of [ 856013-04-2 ]

[ 856013-04-2 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 856013-03-1 ]
  • [ 856013-04-2 ]
Reference: [1] Patent: WO2005/58299, 2005, A1, . Location in patent: Page/Page column 41
  • 2
  • [ 1135871-89-4 ]
  • [ 856013-04-2 ]
YieldReaction ConditionsOperation in experiment
32% at 60℃; for 3 h; b) 6-Bromo-pyridine-2-sulfonamideTFA (2 mL) was added to 6-bromo-pyridine-2-(N-fert-butyl)-sulfonamide (478mg, 1.63 mmol) and the reaction was stirred at 6O0C for 3 hours. TFA was removed under vacuum and a mixture of Petroleum ether and Et2O was added leading to the precipitation of a brown solid. It was collected and triturated three times with Et2O. A white solid was obtained (125mg, 32percent). NMR 1H (de-DMSO, ppm): 7.98 (t, J = 7.5 Hz, IH), 7.91 (dd, J = 7.5 and 1.2 Hz, IH), 7.87 (dd, J = 7.5 and 0.9 Hz, IH).
Reference: [1] Patent: WO2009/39553, 2009, A1, . Location in patent: Page/Page column 87
  • 3
  • [ 912934-77-1 ]
  • [ 856013-04-2 ]
Reference: [1] Journal of Medicinal Chemistry, 2017, vol. 60, # 9, p. 3795 - 3803
  • 4
  • [ 626-05-1 ]
  • [ 856013-04-2 ]
Reference: [1] Journal of Medicinal Chemistry, 2017, vol. 60, # 9, p. 3795 - 3803
  • 5
  • [ 93681-52-8 ]
  • [ 856013-04-2 ]
Reference: [1] Journal of Medicinal Chemistry, 2017, vol. 60, # 9, p. 3795 - 3803
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