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[ CAS No. 93933-49-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
3d Animation Molecule Structure of 93933-49-4
Chemical Structure| 93933-49-4
Chemical Structure| 93933-49-4
Structure of 93933-49-4 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 93933-49-4 ]

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Product Details of [ 93933-49-4 ]

CAS No. :93933-49-4 MDL No. :MFCD09909742
Formula : C6H6BrNS Boiling Point : -
Linear Structure Formula :- InChI Key :WKEYPPZTEITNHZ-UHFFFAOYSA-N
M.W : 204.09 Pubchem ID :12199294
Synonyms :

Calculated chemistry of [ 93933-49-4 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 1.0
Molar Refractivity : 45.8
TPSA : 64.82 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) : -6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.74
Log Po/w (XLOGP3) : 2.08
Log Po/w (WLOGP) : 2.33
Log Po/w (MLOGP) : 2.51
Log Po/w (SILICOS-IT) : 2.1
Consensus Log Po/w : 2.15

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.91
Solubility : 0.252 mg/ml ; 0.00123 mol/l
Class : Soluble
Log S (Ali) : -3.07
Solubility : 0.173 mg/ml ; 0.00085 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.01
Solubility : 0.201 mg/ml ; 0.000984 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.48

Safety of [ 93933-49-4 ]

Signal Word:Danger Class:8,6.1
Precautionary Statements:P260-P264-P270-P271-P280-P301+P330+P331-P302+P352-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P405-P501 UN#:2923
Hazard Statements:H301-H312-H332-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 93933-49-4 ]

* 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 [ 93933-49-4 ]
  • Downstream synthetic route of [ 93933-49-4 ]

[ 93933-49-4 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 32315-10-9 ]
  • [ 93933-49-4 ]
  • [ 305790-48-1 ]
YieldReaction ConditionsOperation in experiment
24%
Stage #1: for 18 h; Reflux
Stage #2: With hydrogenchloride In water for 12 h;
To a solution of2-amino-4-bromobenzenethiol (500 mg,2.50 mmol)in acetic acid (25mL)was added triphosgene (490 mg,1.70 mmol). The mixture was heated at reflux for 18 h.After cooling to room temperature,the solution was partially concentrated under reducedpressure,water was added,and the resulting precipitate was removed via filtration,and washedwith aqueous NaOH (1M). The filtrate was acidified with aqueous HCl (2 N)to pH 2,and placed in a refrigerator for 12 h. The resulting precipitate was filtered,washed with water,anddried under reduced pressure to give the title compound (133 mg,24percent)as a while powder thatrequired no further purification. 1H NMR (400 MHz,DMSO-d6)8 10.97 (s,1H),7.33 (d,J = 1.9Hz,1H),7.13 (dd,J = 8.2,1.9 Hz,1H),6.91 (d,J = 8.2 Hz,1H),3.26 (s,3H)
Reference: [1] Patent: WO2017/205536, 2017, A2, . Location in patent: Page/Page column 89
  • 2
  • [ 32315-10-9 ]
  • [ 93933-49-4 ]
  • [ 199475-45-1 ]
YieldReaction ConditionsOperation in experiment
15% for 18 h; Reflux To a solution of2-amino-4-bromobenzenethiol (544 mg,2.67 mmol)in acetic acid (26.7mL)was added triphosgene (530 mg,1.79 mmol). The mixture was heated at reflux for 18 h.After cooling to room temperature,the solution was partially concentrated under reducedpressure,water was added,and the resulting precipitate was removed via filtration,and washed with aqueous NaOH (1.0 M). The filtrate was acidified with HCl (2 N)to pH 2,and placed in arefrigerator for 12 h. The resulting precipitate was filtered,washed with water,and dried underreduced pressure to give the title compound (94 mg,15percent)as a while powder that required nofurther purification. 1H NMR (400 MHz,DMSO-d6)8 12.07 (s,1H),7.55 (d,J = 8.4 Hz,1H),5 7.30 (d,J = 8.0 Hz,1H),7.24 (s,1H).
20 g at 0℃; for 18 h; Reflux Zn (70 g, 1077 mmol) was added to a solution of B (28 g, 120 mmol) in AcOH (500 ml). Reaction mixture was stirred at 65°C for 15 h under nitrogen to give C, monitored by TLC. The mixture was cooled to room temperature, and triphosgene (25 g, 84 mmol) added slowly at 0°C. Mixture was refluxed for 18 h, monitored by TLC. Solution was then concentrated and hydrolyzed with water. Yellow solid was collected to give D (20 g, 73percent, over two steps).
Reference: [1] Journal of Medicinal Chemistry, 2017, vol. 60, # 24, p. 10151 - 10171
[2] Patent: WO2017/205536, 2017, A2, . Location in patent: Page/Page column 83; 84
[3] Patent: WO2014/190199, 2014, A1, . Location in patent: Paragraph 00285
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