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[ CAS No. 116091-63-5 ] {[proInfo.proName]}

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Chemical Structure| 116091-63-5
Chemical Structure| 116091-63-5
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Product Details of [ 116091-63-5 ]

CAS No. :116091-63-5 MDL No. :MFCD07782136
Formula : C10H13NO4S Boiling Point : -
Linear Structure Formula :- InChI Key :MQQJFLHZXQRKKJ-UHFFFAOYSA-N
M.W : 243.28 Pubchem ID :14179759
Synonyms :

Calculated chemistry of [ 116091-63-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 4
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 58.71
TPSA : 94.84 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.73 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.13
Log Po/w (XLOGP3) : 0.08
Log Po/w (WLOGP) : 1.55
Log Po/w (MLOGP) : 0.09
Log Po/w (SILICOS-IT) : 0.7
Consensus Log Po/w : 0.71

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.41
Solubility : 9.42 mg/ml ; 0.0387 mol/l
Class : Very soluble
Log S (Ali) : -1.63
Solubility : 5.76 mg/ml ; 0.0237 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.84
Solubility : 0.352 mg/ml ; 0.00145 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.21

Safety of [ 116091-63-5 ]

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

Application In Synthesis of [ 116091-63-5 ]

* 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 [ 116091-63-5 ]

[ 116091-63-5 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 80223-79-6 ]
  • [ 116091-63-5 ]
YieldReaction ConditionsOperation in experiment
74% With ammonia In tetrahydrofuran; water Example 6 - comparative; A method of preparation of tamsulosin (II) according to the prior art in comparison with the method with included steps according to the invention 1. The method according to the prior art; 1. 1. Chlorosulfonation in two steps according to US 4,731, 478 (1988); 1.2. VII yield 40percent yield 74percent III total yield 30percent
63 g With ammonium hydroxide In ethyl acetate at -5 - 20℃; for 2 h; Chlorosulfonic acid (426 g, 3.656 mol) was cooled to -10 ~ (-15) ° C. 4-methoxyphenylacetone (100 g, 0.609 mol) was added at a rate such that the temperature of the reaction mixture did not exceed 5 ° C.After addition of the whole amount of methoxyphenylacetone, the reaction mixture was allowed to warm to room temperature.The mixture was stirred at room temperature for 2 hours. The reaction mixture was then poured into a stirred mixture of ice (1500 g) and water (1600 ml).The formed crystals were filtered off and washed with cold water (200 ml).The crystals were dissolved in ethyl acetate (300 ml). Ammonia water (600 ml) was cooled to -5 ° C, and the above ethyl acetate solution was gradually added at a constant rate so that the temperature did not exceed 5 ° C.The mixture was then allowed to warm to room temperature and stirred overnight. The resulting crystals were filtered off and washed with water (200 ml) and ethanol (100 ml).The crystals of the crude product were recrystallized from ethanol to give 63 g of the title compound.
Reference： [1] Patent: WO2005/75415, 2005, A1, . Location in patent: Page/Page column 9
[2] Chemical and Pharmaceutical Bulletin, 1992, vol. 40, # 6, p. 1443 - 1451
[3] Patent: WO2003/72557, 2003, A1, . Location in patent: Page/Page column 44-45
[4] Bioorganic and Medicinal Chemistry Letters, 2014, vol. 24, # 16, p. 3714 - 3718
[5] Patent: CN106631918, 2017, A, . Location in patent: Paragraph 0152-0156
  • 2
  • [ 122-84-9 ]
  • [ 116091-63-5 ]
Reference： [1] Chemical and Pharmaceutical Bulletin, 1992, vol. 40, # 6, p. 1443 - 1451
[2] Patent: US6894188, 2005, B1, . Location in patent: Page/Page column 11
[3] Patent: US2003/109752, 2003, A1,
[4] Bioorganic and Medicinal Chemistry Letters, 2014, vol. 24, # 16, p. 3714 - 3718
[5] Patent: CN106631918, 2017, A,
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