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[ CAS No. 141215-32-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 141215-32-9
Chemical Structure| 141215-32-9
Chemical Structure| 141215-32-9
Structure of 141215-32-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 141215-32-9 ]

CAS No. :141215-32-9 MDL No. :MFCD23136883
Formula : C6H4Br2N4S Boiling Point : -
Linear Structure Formula :- InChI Key :SFFHORYSGHXVGU-UHFFFAOYSA-N
M.W : 324.00 Pubchem ID :68408343
Synonyms :

Calculated chemistry of [ 141215-32-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 61.62
TPSA : 106.06 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.99 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.61
Log Po/w (XLOGP3) : 1.81
Log Po/w (WLOGP) : 2.4
Log Po/w (MLOGP) : 0.98
Log Po/w (SILICOS-IT) : 2.61
Consensus Log Po/w : 1.88

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.5
Solubility : 0.102 mg/ml ; 0.000315 mol/l
Class : Soluble
Log S (Ali) : -3.66
Solubility : 0.0714 mg/ml ; 0.00022 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.56
Solubility : 0.089 mg/ml ; 0.000275 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.2

Safety of [ 141215-32-9 ]

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 [ 141215-32-9 ]

* 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 [ 141215-32-9 ]
  • Downstream synthetic route of [ 141215-32-9 ]

[ 141215-32-9 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 141215-32-9 ]
  • [ 165617-59-4 ]
YieldReaction ConditionsOperation in experiment
27.6% at 80℃; Inert atmosphere First, the amine compound (10 g, 30.8 mmol) obtained in Step 2 was dissolved in dehydrated pyridine (300 ml) in a 1,000 ml three-necked flask under Ar gas, and N-thionylaniline(9.5 g, 66 mmol) and trimethylsilyl chloride (39.5 g, 363.5 mmol) were added. Thereafter, the internal temperature was raised to 80 ° C., and the mixture was stirred overnight.Then, the reaction solution was cooled to room temperature and poured into water (200 ml). Precipitated crystals were collected by filtration, and the solid was washed with THF / n-hexane to obtain 6 g of a solid (crystal).Thereafter, purification was carried out by silica gel chromatography (silica gel 300 g, developing solvent chlorobenzene / hexane = 10: 3) (yield 3 g, yield 27.6percent)
Reference: [1] Angewandte Chemie, 1994, vol. 106, # 19, p. 2030 - 2032
[2] Tetrahedron, 1997, vol. 53, # 29, p. 10169 - 10178
[3] RSC Advances, 2014, vol. 4, # 85, p. 44902 - 44910
[4] Patent: JP2018/111679, 2018, A, . Location in patent: Paragraph 0240; 0250; 0251; 0252; 0253
[5] Journal of the American Chemical Society, 2005, vol. 127, # 14, p. 5186 - 5195
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