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[ CAS No. 10147-36-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 10147-36-1
Chemical Structure| 10147-36-1
Chemical Structure| 10147-36-1
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Product Details of [ 10147-36-1 ]

CAS No. :10147-36-1 MDL No. :MFCD00007462
Formula : C3H7ClO2S Boiling Point : -
Linear Structure Formula :- InChI Key :KPBSJEBFALFJTO-UHFFFAOYSA-N
M.W : 142.60 Pubchem ID :66279
Synonyms :

Calculated chemistry of [ 10147-36-1 ]

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 30.29
TPSA : 42.52 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) : -6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.39
Log Po/w (XLOGP3) : 1.28
Log Po/w (WLOGP) : 2.05
Log Po/w (MLOGP) : 0.38
Log Po/w (SILICOS-IT) : 0.59
Consensus Log Po/w : 1.14

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.4
Solubility : 5.7 mg/ml ; 0.0399 mol/l
Class : Very soluble
Log S (Ali) : -1.77
Solubility : 2.41 mg/ml ; 0.0169 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.59
Solubility : 3.64 mg/ml ; 0.0255 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.35

Safety of [ 10147-36-1 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:3265
Hazard Statements:H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 10147-36-1 ]

* 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 [ 10147-36-1 ]
  • Downstream synthetic route of [ 10147-36-1 ]

[ 10147-36-1 ] Synthesis Path-Upstream   1~14

  • 1
  • [ 10147-36-1 ]
  • [ 98-02-2 ]
  • [ 4437-20-1 ]
YieldReaction ConditionsOperation in experiment
48 %Chromat. With triethylamine In diethyl ether at 20℃; for 0.333333 h; Sonication General procedure: Triethylamine (5.2 mmol) was added to a 10 mL two-neck flask containing 2-methyl-2-propanethiol (5 mmol) dissolved in anhydrous diethyl ether (2 mL). Then propane-1-sulfonyl chloride (5 mmol) was added drop-wise at room temperature. The flask wasfitted with a condenser jointed an anhydrous calcium chloride tube and was placed in anultrasound bath, where the mixture of reactants was exposed to ultrasound irradiation for aspecified period of time (20 min). After the reaction was completed, themixture was pouredinto a separatory funnel and washed with de-ionized water until a neutral pH. The organiclayer was dried over Na2SO4. After removal of the solvent by rotational evaporation, the remaining crude product was analyzed by GC/MS. The desired product was purified bysilica gel column chromatography and eluted by hexane and dichloromethane, and thenwas analyzed by NMR spectroscopy.
Reference: [1] Phosphorus, Sulfur and Silicon and the Related Elements, 2015, vol. 190, # 11, p. 1934 - 1941
  • 2
  • [ 10147-36-1 ]
  • [ 24243-71-8 ]
YieldReaction ConditionsOperation in experiment
100% With ammonia In diethyl ether at 0℃; for 0.166667 h; Diethylether (20 mL) is saturated with ammonia and the solution is cooled to 0C then I - propancsulfonyl chloride (0.8 mL; 7 mmol; 1 eq) is added dropwise to the solution and ammonia is bubbled through for 10 min at 0°C. The solvent is evaporated and the residue is suspended in DCM. After sonication, the solid is filtered off and the filtrate is evaporated to give 878 mg ( j 00percent) of the title compound as a colourless liquid. 1 H NMR (T)MSO-d&<j) δ 4.64 (br s, 2H), 3. 13-3.08 (m, 2H ), 1.94-1.87 (m, 2H), 1.08 [t, J= 7.4 Hz, 3H).
59.5% With ammonia In tetrahydrofuran at 20℃; for 0.3 h; Ammonia (gas) was bubbled through a solution of 1-propanesulfonyl chloride (10 mL, 12.7 g, 89.1 mmol) in THF (180 mL) at room temperature for 3 minutes. The reaction mixture was capped and stirred for 15 minutes. The precipitated ammonium chloride was then filtered through paper. The solid was washed with THF (25 mL). Additional precipitate was noticed after filtration so the process was repeated. The combined filtrate and washings were evaporated under vacuum (30° C., 10 mm) to provide 11.03 g, 100percent yield, of an orange oil. 1H NMR of the crude material showed a sulfonamide singlet integrating for 2 protons at 5.5 ppm. The residue was dissolved in diethyl ether (15 mL) and allowed to chill at +4° C. overnight. No crystals were formed so the residue was sublimed on a Kugelrohr apparatus (100° C.-120° C., 0.3 mm) to provide 6.53 g, 59.5percent yield, of Compound L as an almost colorless oil, which crystallized on standing (low melting solid). 1H NMR 5.17 s, 3.12 t, 1.88 q, 1.07 t; GC/MS rt 2.58 min, m/z 124.
58% With hydrogenchloride; ammonia In ethyl acetate; acetonitrile Synthesis of Compound (A-1)
A mixture of 9.94 g (70 mmol) of propanesulfonyl chloride and 70 ml of acetonitrile was ice-cooled and 10.5 ml of an aqueous 28 wt percent ammonia solution was added dropwise thereto over 30 minutes.
The resulting reaction solution was stirred at room temperature for 1 hour and after adding 200 ml of ethyl acetate thereto, the organic layer was washed in sequence with aqueous 1 N hydrochloric acid, water and sodium bicarbonate water to remove the solvent, whereby 5.0 g of propanesulfonamide was obtained (yield: 58percent).
55% With ammonium hydroxide In methanol at 0 - 20℃; for 3 h; General procedure: Standard Procedure D for the Preparation of Sulfonamides (0054) A solution of sulfonyl chloride in methanol and ammonium hydroxide solution was stirred at 0° C. or room temperature. After the reaction was complete, methanol was removed under reduced pressure. The solution was extracted with ethyl acetate. The combined organic layers were dried over MgSO4(s), filtered, and concentrated to give the desired products without further purification. Step 1.
1-Propanesulfonamide
Following standard procedure D, 1-propanesulfonyl chloride (1.00 mL, 8.92 mmol), methanol (4.0 mL), and ammonium hydroxide solution (20 mL) were used to carry out the reaction.
After the reaction was stirred at 0° C. for 1 h and room temperature for 2 h, 1-propanesulfonamide (0.610 g, 55percent) was obtained as a white solid. 1H NMR (CDCl3, 300 MHz) δ 4.70 (br s, 2H), 3.13-3.08 (m, 2H), 1.90 (sextet, 2H), 1.08 (t, 3H).

Reference: [1] Patent: WO2008/101979, 2008, A1, . Location in patent: Page/Page column 87
[2] Journal of Fluorine Chemistry, 1996, vol. 79, # 1, p. 71 - 75
[3] Patent: US2006/25477, 2006, A1, . Location in patent: Page/Page column 7
[4] Patent: US2016/70167, 2016, A1,
[5] Patent: US2017/253569, 2017, A1, . Location in patent: Paragraph 0054; 0383-0384
[6] Monatshefte fuer Chemie, 1958, vol. 89, p. 285
[7] Zhurnal Obshchei Khimii, 1953, vol. 23, p. 742,744; engl. Ausg. S. 775
[8] Monatshefte fuer Chemie, 1958, vol. 89, p. 285
[9] Zhurnal Obshchei Khimii, 1953, vol. 23, p. 742,744; engl. Ausg. S. 775
[10] Bulletin of the Academy of Sciences of the USSR, Division of Chemical Science (English Translation), 1986, vol. 35, p. 1428 - 1434[11] Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, 1986, # 7, p. 1575 - 1582
  • 3
  • [ 74-98-6 ]
  • [ 10147-37-2 ]
  • [ 10147-36-1 ]
Reference: [1] DRP/DRBP Org.Chem.,
[2] Patent: US2174492, 1938, ,
[3] Chemische Berichte, 1942, vol. 75, p. 39,348
  • 4
  • [ 629-19-6 ]
  • [ 10147-36-1 ]
Reference: [1] Journal of Organic Chemistry, 2007, vol. 72, # 15, p. 5847 - 5850
  • 5
  • [ 5284-66-2 ]
  • [ 10147-36-1 ]
Reference: [1] Monatshefte fuer Chemie, 1958, vol. 89, p. 285
[2] Bulletin of the Academy of Sciences of the USSR, Division of Chemical Science (English Translation), 1986, vol. 35, p. 1428 - 1434[3] Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, 1986, # 7, p. 1575 - 1582
[4] Journal of Organic Chemistry, 2008, vol. 73, # 10, p. 3967 - 3969
  • 6
  • [ 4253-91-2 ]
  • [ 10147-36-1 ]
Reference: [1] Canadian Journal of Chemistry, 1977, vol. 55, p. 407 - 420
  • 7
  • [ 4251-16-5 ]
  • [ 10147-36-1 ]
Reference: [1] Patent: US2174856, 1938, ,
[2] Chemische Berichte, 1942, vol. 75, p. 40
[3] Heteroatom Chemistry, 2009, vol. 20, # 6, p. 355 - 361
[4] Patent: US2174856, 1938, ,
  • 8
  • [ 14533-63-2 ]
  • [ 10147-36-1 ]
Reference: [1] Synthesis, 1998, # 4, p. 423 - 426
  • 9
  • [ 74-98-6 ]
  • [ 10147-37-2 ]
  • [ 10147-36-1 ]
Reference: [1] DRP/DRBP Org.Chem.,
[2] Patent: US2174492, 1938, ,
[3] Chemische Berichte, 1942, vol. 75, p. 39,348
  • 10
  • [ 107-03-9 ]
  • [ 10147-36-1 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1979, vol. 321, p. 279 - 292
  • 11
  • [ 106-94-5 ]
  • [ 10147-36-1 ]
Reference: [1] Journal of Organic Chemistry, 1964, vol. 29, p. 1499 - 1503
  • 12
  • [ 7782-50-5 ]
  • [ 64-19-7 ]
  • [ 10147-36-1 ]
Reference: [1] Journal of Organic Chemistry, 1951, vol. 16, p. 621,622,624
  • 13
  • [ 4251-16-5 ]
  • [ 7732-18-5 ]
  • [ 7782-50-5 ]
  • [ 10147-36-1 ]
Reference: [1] Chemische Berichte, 1942, vol. 75, p. 40
  • 14
  • [ 10147-36-1 ]
  • [ 1312941-98-2 ]
  • [ 918504-27-5 ]
YieldReaction ConditionsOperation in experiment
50% With pyridine In dichloromethane at 20℃; Inert atmosphere Into a reaction flask under nitrogen, (3-amino-2,6-difluoro-pheny l)-(5-bromo- 1 H-pyrrolo[2,3- b]pyridin-3-yl)-methanone (7, 13.00 g, 36.9 mmol) is combined with 150 mL of dichloromethane and anhydrous pyridine (5.84 g, 73.8 mmol), and propane- 1 -sulfonyl chloride (8, 6.05 g, 42.5 mmol) is added. The reaction is stirred at room temperature overnight, and additional pyridine (1 .46 g, 18.5 mmol) and propane- 1-sulfonyl chloride ( 1.51 g, 10.6 mmol) are added. The reaction is stirred at room temperature another 3 hours, then diluted with 500 mL of water and extracted 3 x 250 mL with dichloromethane. The organic layers are combined and washed with 250 mL of brine, dried over magnesium sulfate, filtered and the filtrate concentrated under vacuum. The resulting material is purified by silica gel column chromatography, eluting with a gradient of ethyl acetate: hexane. Appropriate fractions are combined and concentrated under vacuum to provide the desired compound (9, 8.41 g, 50percent).
Reference: [1] Patent: WO2011/79133, 2011, A2, . Location in patent: Page/Page column 146; 148
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