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[ CAS No. 98-11-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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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+
Chemical Structure| 98-11-3
Chemical Structure| 98-11-3
Structure of 98-11-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 98-11-3 ]

CAS No. :98-11-3 MDL No. :MFCD00011689
Formula : C6H6O3S Boiling Point : -
Linear Structure Formula :- InChI Key :SRSXLGNVWSONIS-UHFFFAOYSA-N
M.W : 158.18 Pubchem ID :7371
Synonyms :

Calculated chemistry of [ 98-11-3 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 36.3
TPSA : 62.75 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.26 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.46
Log Po/w (XLOGP3) : 0.01
Log Po/w (WLOGP) : 2.01
Log Po/w (MLOGP) : 1.09
Log Po/w (SILICOS-IT) : 0.21
Consensus Log Po/w : 0.76

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -1.2
Solubility : 9.87 mg/ml ; 0.0624 mol/l
Class : Very soluble
Log S (Ali) : -0.88
Solubility : 20.9 mg/ml ; 0.132 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.73
Solubility : 2.92 mg/ml ; 0.0185 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.99

Safety of [ 98-11-3 ]

Signal Word:Danger Class:8
Precautionary Statements:P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338 UN#:2583
Hazard Statements:H290-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 98-11-3 ]

* 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.

  • Upstream synthesis route of [ 98-11-3 ]
  • Downstream synthetic route of [ 98-11-3 ]

[ 98-11-3 ] Synthesis Path-Upstream   1~12

  • 1
  • [ 75-30-9 ]
  • [ 98-11-3 ]
  • [ 6214-18-2 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1984, vol. 32, # 4, p. 1326 - 1332
  • 2
  • [ 188641-21-6 ]
  • [ 148-25-4 ]
  • [ 1611-92-3 ]
  • [ 98-11-3 ]
Reference: [1] Asian Journal of Chemistry, 2011, vol. 23, # 9, p. 3984 - 3988
  • 3
  • [ 64-17-5 ]
  • [ 31540-74-6 ]
  • [ 141-52-6 ]
  • [ 7205-98-3 ]
  • [ 98-11-3 ]
Reference: [1] Chemische Berichte, 1888, vol. 21, p. 659
  • 4
  • [ 95-68-1 ]
  • [ 98-11-3 ]
  • [ 25078-04-0 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1, 2000, # 16, p. 2695 - 2701
  • 5
  • [ 64-17-5 ]
  • [ 33065-61-1 ]
  • [ 98-11-3 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1993, # 8, p. 1441 - 1445
  • 6
  • [ 67-56-1 ]
  • [ 33065-61-1 ]
  • [ 98-11-3 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1993, # 8, p. 1441 - 1445
  • 7
  • [ 98-11-3 ]
  • [ 4273-98-7 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 18, p. 5795 - 5800,6
[2] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 18, p. 5795 - 5800
  • 8
  • [ 409321-38-6 ]
  • [ 64-19-7 ]
  • [ 98-11-3 ]
  • [ 827-24-7 ]
Reference: [1] Journal of the Chemical Society, 1929, p. 918
  • 9
  • [ 98-11-3 ]
  • [ 96558-78-0 ]
Reference: [1] Patent: CN105218379, 2016, A,
  • 10
  • [ 98-10-2 ]
  • [ 99-34-3 ]
  • [ 4110-35-4 ]
  • [ 19402-64-3 ]
  • [ 98-11-3 ]
Reference: [1] Journal of the Chemical Society, 1946, p. 763,766
  • 11
  • [ 98-11-3 ]
  • [ 55052-27-2 ]
  • [ 896722-50-2 ]
YieldReaction ConditionsOperation in experiment
32%
Stage #1: With sodium hydride In N,N-dimethyl-formamide; paraffin oil at 0 - 20℃; for 0.5 h;
Stage #2: at 20℃; for 3 h;
To a solution of 6-chloro-1 H-pyrrolo[2,3-b]pyridine (1.37 g, 8.97 mmol) in DMF (1 00 ml),sodium hydride (60percent in paraffin, 1 g, 41 mmol) was added. The solution was stirred for30 min being allowed to warm up from 0 oc to rt. Subsequently, benzenesulfonic acidchloride (1.5 ml, 11.8 mmol) was added dropwise. The suspension was stirred 3 h atroom temperature and hydrolyzed with ice water. The resulting solid was filtered off under25 reduced pressure, washed thoroughly with water (75 ml) and finally with petroleum ether(15 ml). The resulting material was dried at 60 oc and purified by column chromatography (eluent: pure dichloromethane) yielding 856 mg of 1-(benzenesulfonyl)-6-chloropyrrolo[2,3-b]pyridine Xll-20a as a brownish solid.Yield: 32percent
Reference: [1] Patent: WO2018/122232, 2018, A1, . Location in patent: Page/Page column 260; 261
  • 12
  • [ 98-11-3 ]
  • [ 939791-38-5 ]
YieldReaction ConditionsOperation in experiment
82% at 70℃; Industry scale To a Naljug, benzenesulfonic acid (1.8 kg, 1.5 eq.) and water (2 L) were added and agitated until the solution was homogeneous. The solution was then added to the reactor under speck free conditions. The product of step 3, the free base of Formula I (3.8 kg) was charged to a separate reactor followed by ethanol/water (20 gal/15 gal), the heated to 70° C. The hot slurry was transferred to the reactor containing the salt solution under speck free conditions. The reactor was cooled to 20-30° C. over 2 hrs then held between 20-30° C. for 12 hours. No solids were collected upon the first filtration. The solution was returned to the reactor under speck free conditions and the reactor cooled to 10-20° C. Material rapidly crystallized out of solution and was granulated for 12 hours. The slurry was filtered through a Nutche filter and the solids were isolated and dried for 24 hours at 20-30° C. The material was milled using the Bantam Mill. The final amount isolated was 4.02 kg, overall yield 82percent.
Reference: [1] Patent: US2011/33441, 2011, A1, . Location in patent: Page/Page column 8-9
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