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[ CAS No. 20712-07-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 20712-07-6
Chemical Structure| 20712-07-6
Structure of 20712-07-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 20712-07-6 ]

CAS No. :20712-07-6 MDL No. :MFCD08706414
Formula : C7H4BrNS Boiling Point : -
Linear Structure Formula :- InChI Key :OZRILMBPXSZJAR-UHFFFAOYSA-N
M.W : 214.08 Pubchem ID :17750112
Synonyms :

Calculated chemistry of [ 20712-07-6 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.32
TPSA : 41.13 Ų

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) : -5.47 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.13
Log Po/w (XLOGP3) : 3.01
Log Po/w (WLOGP) : 3.06
Log Po/w (MLOGP) : 2.0
Log Po/w (SILICOS-IT) : 3.87
Consensus Log Po/w : 2.81

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.73
Solubility : 0.0399 mg/ml ; 0.000186 mol/l
Class : Soluble
Log S (Ali) : -3.54
Solubility : 0.062 mg/ml ; 0.000289 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.83
Solubility : 0.0317 mg/ml ; 0.000148 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.89

Safety of [ 20712-07-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362 UN#:N/A
Hazard Statements:H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 20712-07-6 ]

* 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 [ 20712-07-6 ]

[ 20712-07-6 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 583-75-5 ]
  • [ 20712-07-6 ]
YieldReaction ConditionsOperation in experiment
35% Stage #1: 4-Bromo-2-methylaniline With thionyl chloride; methanesulfonamide In toluene at 120℃; for 18h; Inert atmosphere; Stage #2: With pyridine In toluene at 120℃; for 18h; Inert atmosphere; 26.1 Step 1: 5-bromo-2,1-benzothiazole A mixture of methanesulfonamide (7.2 g, 75.3 mmol), thionyl chloride (8.0 mL, 110 mmol) and toluene (10 mL) was stirred at 120° C. for 18 hours under N2. After cooling to rt, toluene was removed under reduced pressure and the residue was used directly in the next step. To a solution of 4-bromo-2-methyl-aniline (2.0 g, 10.8 mmol) in toluene (40 mL) was added Thionyl chloride (1.4 g, 11.8 mmol) drop wise at 0° C. After the addition was complete, the reaction mixture was heated at 120° C. for 18 hours. Pyridine (1.0 mL, 12.3 mmol) and the crude residue from the above reaction were added to the mixture. The resulted solution was then stirred at 120° C. for 18 h. The reaction mixture was concentrated under reduced pressure, dissolved in EtOAc (100 mL), and washed with water (2*100 mL). The organic layer was washed with brine (100 mL), dried with Na2SO4 and concentrated in vacuum to give the crude product which was purified by column chromatography on silica gel (EA: PE=1:10) to give 5-bromo-2,1-benzothiazole (800 mg, 3.74 mmol, 35% yield) as a yellow solid. LCMS calcd. for C7H5BrNS (M+H)+ m/z=214.0/216.0; found: 214.1/216.2.
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