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[ CAS No. 799293-83-7 ] {[proInfo.proName]}

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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 799293-83-7
Chemical Structure| 799293-83-7
Chemical Structure| 799293-83-7
Structure of 799293-83-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 799293-83-7 ]

CAS No. :799293-83-7 MDL No. :MFCD14706352
Formula : C7H4BrNOS Boiling Point : -
Linear Structure Formula :- InChI Key :AMWQWPCIUPRUFH-UHFFFAOYSA-N
M.W : 230.08 Pubchem ID :18450796
Synonyms :

Calculated chemistry of [ 799293-83-7 ]      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 : 50.15
TPSA : 61.1 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) : -6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.83
Log Po/w (XLOGP3) : 1.74
Log Po/w (WLOGP) : 2.35
Log Po/w (MLOGP) : 2.07
Log Po/w (SILICOS-IT) : 3.97
Consensus Log Po/w : 2.39

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.97
Solubility : 0.248 mg/ml ; 0.00108 mol/l
Class : Soluble
Log S (Ali) : -2.64
Solubility : 0.527 mg/ml ; 0.00229 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.74
Solubility : 0.0423 mg/ml ; 0.000184 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.28

Safety of [ 799293-83-7 ]

Signal Word:Danger Class:8
Precautionary Statements:P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P260-P264-P280-P305+P351+P338-P405-P501 UN#:3260
Hazard Statements:H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 799293-83-7 ]

* 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 [ 799293-83-7 ]
  • Downstream synthetic route of [ 799293-83-7 ]

[ 799293-83-7 ] Synthesis Path-Upstream   1~11

  • 1
  • [ 799293-83-7 ]
  • [ 29064-82-2 ]
YieldReaction ConditionsOperation in experiment
32%
Stage #1: for 4 h; Heating / reflux
Stage #2: With sodium hydrogencarbonate In dichloromethane; water
A stirred mixture of 3-bromo-5H-thieno[3,2-c]pyridine-4-one (1.16 g, 5.04 mmol) and phosphorus oxychloride (20 ml) was heated to reflux for 4 h. The reaction was then allowed to cool to room temperature and the phosphorus oxychloride removed in vacuo. The residue was dissolved in DCM (25 ml) and washed with distilled water (2.x.25 ml) followed by saturated sodium hydrogen carbonate solution (25 ml). The organic layer was dried (MgSO4), filtered and the solvent removed in vacuo. The crude residue was then subjected to flash column chromatography (eluent petroleum spirit 40-60° C.:EtOAc, 5:1, Rf 0.5) to afford the title compound as a yellow solid (398 mg, 32percent).
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 1, p. 250 - 254
[2] Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 5, p. 1167 - 1171
[3] Patent: US2007/161672, 2007, A1, . Location in patent: Page/Page column 8
[4] Patent: WO2004/100947, 2004, A2, . Location in patent: Page 27; 17
[5] Patent: US2005/20619, 2005, A1, . Location in patent: Page 17
[6] Patent: US2005/43347, 2005, A1, . Location in patent: Page/Page column 26
[7] Patent: WO2016/207217, 2016, A1, . Location in patent: Page/Page column 111-112
  • 2
  • [ 799293-83-7 ]
  • [ 29064-82-2 ]
Reference: [1] Journal of Organic Chemistry, 2009, vol. 74, # 10, p. 3849 - 3855
[2] Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 5, p. 1246 - 1249
  • 3
  • [ 799293-83-7 ]
  • [ 799293-85-9 ]
  • [ 29064-82-2 ]
Reference: [1] Patent: US2005/26944, 2005, A1,
  • 4
  • [ 103686-16-4 ]
  • [ 799293-83-7 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 1, p. 250 - 254
[2] Patent: US2005/20619, 2005, A1, . Location in patent: Page 17
[3] Patent: US2005/26944, 2005, A1,
[4] Patent: US2013/116233, 2013, A1,
  • 5
  • [ 799293-81-5 ]
  • [ 799293-83-7 ]
YieldReaction ConditionsOperation in experiment
74.4% at 210℃; for 0.25 h; Inert atmosphere 202.3
3-Bromothieno[3,2-c]pyridin-4(5H)-one
100 mL of diphenyl ether were warmed to 210° C. and then a solution of (E)-3-(4-bromothiophen-2-yl)acryloyl azide (9.95 g, 38 6 mmol) in 50 mL of diphenyl ether was added under nitrogen.
The reaction mixture was held at this temperature for 15 min.
After cooling to room temperature, the reaction mixture was diluted with 100 mL of cyclohexane.
The precipitate was sucked off and dried in vaccuo to give 6.6 g (yield: 74.4percent) of the title compound as brown solid.
39% at 259℃; for 1 h; Diphenyl ether (40 ml) was heated to boiling (bp. 259° C.) and treated cautiously with a crude solution of (E)-3-(4-bromo-thiophen-2-yl)-acryloyl azide. The volatiles were distilled off during the slow addition and the reaction heated for an additional 1 h. The reaction was then allowed to cool to room temperature and diluted with petroleum spirit 40-60° C. (100 ml) to afford a precipitate which was filtered, washed with hot petroleum spirit 40-60° C. (20 ml), and air and oven dried to yield a yellow solid (1.16 g, 39percent).
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 5, p. 1167 - 1171
[2] Patent: US2013/116233, 2013, A1, . Location in patent: Paragraph 1153
[3] Patent: US2007/161672, 2007, A1, . Location in patent: Page/Page column 8
[4] Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 1, p. 250 - 254
[5] Patent: WO2004/100947, 2004, A2, . Location in patent: Page 26-27; 17
[6] Patent: US2005/43347, 2005, A1, . Location in patent: Page/Page column 26
[7] Journal of Heterocyclic Chemistry, 2015, vol. 52, # 1, p. 302 - 305
  • 6
  • [ 1150566-09-8 ]
  • [ 799293-83-7 ]
Reference: [1] Patent: WO2016/207217, 2016, A1, . Location in patent: Page/Page column 111
  • 7
  • [ 18791-75-8 ]
  • [ 799293-83-7 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 1, p. 250 - 254
[2] Patent: US2013/116233, 2013, A1,
  • 8
  • [ 16694-17-0 ]
  • [ 799293-83-7 ]
Reference: [1] Patent: WO2016/207217, 2016, A1,
  • 9
  • [ 799293-83-7 ]
  • [ 799293-85-9 ]
  • [ 29064-82-2 ]
Reference: [1] Patent: US2005/26944, 2005, A1,
  • 10
  • [ 799293-83-7 ]
  • [ 799293-85-9 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 5, p. 1167 - 1171
[2] Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 1, p. 250 - 254
  • 11
  • [ 799293-83-7 ]
  • [ 799293-85-9 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 5, p. 1246 - 1249
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