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[ CAS No. 885518-50-3 ] {[proInfo.proName]}

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Chemical Structure| 885518-50-3
Chemical Structure| 885518-50-3
Structure of 885518-50-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 885518-50-3 ]

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Product Details of [ 885518-50-3 ]

CAS No. :885518-50-3 MDL No. :MFCD07368220
Formula : C7H6BrN3 Boiling Point : -
Linear Structure Formula :- InChI Key :JORDVWJEXMDSBI-UHFFFAOYSA-N
M.W : 212.05 Pubchem ID :24728063
Synonyms :

Calculated chemistry of [ 885518-50-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 48.2
TPSA : 54.7 ?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) : -6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.97
Log Po/w (XLOGP3) : 1.56
Log Po/w (WLOGP) : 1.92
Log Po/w (MLOGP) : 1.27
Log Po/w (SILICOS-IT) : 1.99
Consensus Log Po/w : 1.54

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.74
Solubility : 0.383 mg/ml ; 0.00181 mol/l
Class : Soluble
Log S (Ali) : -2.32
Solubility : 1.02 mg/ml ; 0.0048 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.41
Solubility : 0.0823 mg/ml ; 0.000388 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.75

Safety of [ 885518-50-3 ]

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 [ 885518-50-3 ]

* 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 [ 885518-50-3 ]

[ 885518-50-3 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 494769-34-5 ]
  • [ 885518-50-3 ]
  • C16H18BrN5O2S [ No CAS ]
YieldReaction ConditionsOperation in experiment
With diethyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate; trifluoroacetic acid; In methanol; dichloromethane; at 45℃; for 4h; General procedure: To the solution of 4-sulfamoylbenzoic acid (200 mg, 0.53 mmol) inMeOH (8 mL) added SOCl2 (1348 muL, 1.84 mmol) at 0 C. The mixturewas stirred at 40 C for 2 h, and then concentrated. Ester (214 mg,1.00 mmol) and (Boc)2O (238 mg, 1.09 mmol) were dissolved in DCM(8 mL). Et3N (138 muL, 1 mmol) and DMAP (12.2 mg, 0.1 mmol) wereadded and the mixture was stirred at rt. for 1.5 h. The solution wasconcentrated and purified to afford methyl 4-(N-(tert-butoxycarbonyl)sulfamoyl)benzoate. DIBAL-H (2 mL, 2 mmol) was added slowly tomethyl benzoate (300 mg, 1.00 mmol) in DCM (8 mL) at -78 C and themixture was stirred at -78 C for 2 h. The reaction was quenched by MeOH (2 mL), and then warmed to 0 C and added 10% citric acidunder stirring. The mixture was extracted with DCM, and the organicswere washed, dried, concentrated and purified to afford 4-formylbenzenesulfonamide.Using 4-formylbenzenesulfonamide, thecompound 44 was obtained from 5 by the general procedure as above.To the solution of 44 (95 mg, 0.20 mmol) in DCM (4 mL) added TFA(300 muL, 0.04 mmol). The mixture was stirred at rt. for 1 h. The solutionwas adjusted to pH 7-8 by NaHCO3. The mixture was extracted withEA, and the organics were washed, dried, concentrated and purified toafford 17, 54% yield for five steps, 94.0% HPLC purity.
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