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[ CAS No. 20358-03-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 20358-03-6
Chemical Structure| 20358-03-6
Structure of 20358-03-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 20358-03-6 ]

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Product Details of [ 20358-03-6 ]

CAS No. :20358-03-6 MDL No. :MFCD00577806
Formula : C7H5BrN2S Boiling Point : No data available
Linear Structure Formula :- InChI Key :ZPUJTWBWSOOMRP-UHFFFAOYSA-N
M.W : 229.10 Pubchem ID :13775785
Synonyms :

Calculated chemistry of [ 20358-03-6 ]      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 : 1.0
Molar Refractivity : 51.72
TPSA : 67.15 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.93
Log Po/w (XLOGP3) : 2.72
Log Po/w (WLOGP) : 2.65
Log Po/w (MLOGP) : 2.01
Log Po/w (SILICOS-IT) : 3.1
Consensus Log Po/w : 2.48

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.58
Solubility : 0.0603 mg/ml ; 0.000263 mol/l
Class : Soluble
Log S (Ali) : -3.78
Solubility : 0.0377 mg/ml ; 0.000164 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.47
Solubility : 0.0776 mg/ml ; 0.000339 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.13

Safety of [ 20358-03-6 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H317-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 20358-03-6 ]

* 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 [ 20358-03-6 ]

[ 20358-03-6 ] Synthesis Path-Downstream   1~11

  • 1
  • [ 20358-03-6 ]
  • [ 53004-75-4 ]
  • 2
  • [ 20358-03-6 ]
  • 6-bromo-benzothiazole-2-diazonium; tetrafluoroborate [ No CAS ]
  • 3
  • [ 157645-54-0 ]
  • [ 20358-03-6 ]
  • 4
  • [ 4394-85-8 ]
  • [ 20358-03-6 ]
  • [ 112446-68-1 ]
  • 5
  • [ 20358-03-6 ]
  • [ 98-09-9 ]
  • N-(5-Bromo-benzothiazol-2-yl)-benzenesulfonamide [ No CAS ]
  • 6
  • [ 20358-03-6 ]
  • [ 98-09-9 ]
  • [ 103-70-8 ]
  • N-(5-Bromo-benzothiazol-2-yl)-benzenesulfonamide [ No CAS ]
  • N-[5-Bromo-3-[(E)-phenyliminomethyl]-3H-benzothiazol-(2Z)-ylidene]-benzenesulfonamide [ No CAS ]
  • 7
  • [ 20358-03-6 ]
  • [ 79-04-9 ]
  • <i>N</i>-(5-bromo-benzothiazol-2-yl)-2-chloro-acetamide [ No CAS ]
  • 8
  • [ 20358-03-6 ]
  • 1<i>H</i>-benzoimidazole-2-carboxylic acid (5-bromo-benzothiazol-2-yl)-amide [ No CAS ]
  • 9
  • [ 875-51-4 ]
  • [ 20358-03-6 ]
  • 10
  • [ 21327-14-0 ]
  • [ 20358-03-6 ]
YieldReaction ConditionsOperation in experiment
With bromine; In chloroform; at 20℃; for 18.5h;Heating / reflux; Synthesis of 2-amino-5-bromobenzothiazole (Intermediate 63) A solution of Intermediate 62 (1.29 g) in chloroform (12 ml) was added dropwise with a solution of bromine (272 mul, WAKO) in chloroform (1.5 ml), refluxed with heating for 2.5 hours and then stirred at room temperature for 16 hours.The reaction mixture was concentrated under reduced pressure, neutralized with 5percent aqueous ammonia and then added with water (50 ml) and methylene chloride (150 ml) for extraction.The organic layer was dried, and then the solvent was evaporated under reduced pressure.The residue was purified by column chromatography (Quad, hexane:ethyl acetate=2:1) to obtain the title compound (Intermediate 63, 609 mg).
  • 11
  • [ 20358-03-6 ]
  • [ 5419-55-6 ]
  • [ 590417-69-9 ]
YieldReaction ConditionsOperation in experiment
Synthesis of methyl 3-[3-(2-aminobenzothiazol-5-yl)-4-cyclopentylmethyloxyphenyl]Propionate (Compound No. 284) (Preparation Method 4, Step d-1) A solution of Intermediate 63 (459.1 mg) in anhydrous THF (30 ml) was added with N,N,N',N'-tetramethylethylenediamine (1.51 ml, WAKO), cooled to -78° C. under argon atmosphere, then added dropwise with 1.62 M solution of t-butyllithium in pentane (7.06 ml) and stirred for 30 minutes.The reaction mixture was added dropwise with (iPrO)3B (2.77 ml), stirred for 30 minutes, then warmed to room temperature and further stirred for 1.5 hours.The reaction mixture was added with 0.5 M aqueous sulfuric acid (7.5 ML) and extracted with diethyl ether (50 ml*3).The organic layer was washed with saturated brine and dried, and then the solvent was evaporated under reduced pressure to obtain crude 2-amino-5-benzothiazoleboronic acid.According to the procedure described in the synthesis method of Compound of Example 001 (Preparation Method 4, Step d-1) with the modifications that the reaction was carried out for 12 hours, and the purification was performed by flash column chromatography (hexane:ethyl acetate=2:1), the above compound was reacted with Intermediate 3 (344 mg), 2 M aqueous sodium carbonate (4.5 ml) and (Ph3P)4Pd (179 mg) and treated to obtain the title compound (Compound No. 284, 76 mg).
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