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[ CAS No. 15862-30-3 ] {[proInfo.proName]}

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Chemical Structure| 15862-30-3
Chemical Structure| 15862-30-3
Structure of 15862-30-3 * Storage: {[proInfo.prStorage]}

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Product Details of [ 15862-30-3 ]

CAS No. :15862-30-3 MDL No. :MFCD04114216
Formula : C5H3BrN2O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :-
M.W : 202.99 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 15862-30-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 40.76
TPSA : 58.71 ?2

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) : -6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.21
Log Po/w (XLOGP3) : 1.37
Log Po/w (WLOGP) : 1.75
Log Po/w (MLOGP) : 0.04
Log Po/w (SILICOS-IT) : -0.05
Consensus Log Po/w : 0.86

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.34
Solubility : 0.929 mg/ml ; 0.00457 mol/l
Class : Soluble
Log S (Ali) : -2.21
Solubility : 1.26 mg/ml ; 0.00623 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.26
Solubility : 1.11 mg/ml ; 0.00546 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.98

Safety of [ 15862-30-3 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P280-P301+P310+P330-P305+P351+P338+P310 UN#:2811
Hazard Statements:H301-H318 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 15862-30-3 ]

* 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.

  • Downstream synthetic route of [ 15862-30-3 ]

[ 15862-30-3 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 15862-30-3 ]
  • [ 67104-97-6 ]
  • 2-methyl-5-(5-nitropyridin-3-yl)-1,2,5-thiadiazolidine 1,1-dioxide [ No CAS ]
YieldReaction ConditionsOperation in experiment
92% With copper(l) iodide; caesium carbonate; In 1,4-dioxane; at 100℃; for 16h;Inert atmosphere; A mixture of 2-methyl- 1,2,5 -thiadiazolidine l,l-dioxide (900 mg, 6.61 mmol), 3- bromo-5-nitro-pyridine (1.61 g, 7.93 mmol), Cul (378 mg, 1.98 mmol), CS2CO3 (3.23 g, 9.91 mmol) and DMEDA (350 mg, 3.97 mmol) in anhydrous dioxane (80 mL) was degassed and purged with N2 for 3 times. Then the resulting reaction mixture was heated at 100 C for 16 hours under N2 atmosphere. The reaction mixture turned into brown suspension from blue. LCMS showed the purity of the desired product is 91% (Rt = 0.693 min; MS Calcd: 258.0; MS Found: 258.8 [M+H]+). The reaction mixture was filtered and the solid was washed with EtOAc (50 mL x3) and the filtrate was concentrated. The residue was purified by Combi Flash (1% to 5% EtOAc in DCM) to give 2-methyl-5-(5-nitropyridin-3-yl)-l,2,5-thiadiazolidine 1,1- dioxide (1.57 g, yield: 92%) as a yellow solid. (2110) NMR (400 MHz, CDCb) d 2.91 (3H, s), 3.62 (2H, t, J= 6.4 Hz), 3.96 (2H, t , J= 6.4 Hz), 8.27 (1H, t, J= 2A Hz), 8.84 (1H, d, J= 2.4 Hz), 9.19 (1H, d, J= 2.0 Hz).
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