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[ CAS No. 10147-37-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 10147-37-2
Chemical Structure| 10147-37-2
Chemical Structure| 10147-37-2
Structure of 10147-37-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 10147-37-2 ]

CAS No. :10147-37-2 MDL No. :MFCD00007453
Formula : C3H7ClO2S Boiling Point : -
Linear Structure Formula :- InChI Key :DRINJBFRTLBHNF-UHFFFAOYSA-N
M.W : 142.60 Pubchem ID :82408
Synonyms :

Calculated chemistry of [ 10147-37-2 ]

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 30.3
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) : -6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.33
Log Po/w (XLOGP3) : 1.19
Log Po/w (WLOGP) : 2.04
Log Po/w (MLOGP) : 0.38
Log Po/w (SILICOS-IT) : 0.42
Consensus Log Po/w : 1.07

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.41
Solubility : 5.58 mg/ml ; 0.0391 mol/l
Class : Very soluble
Log S (Ali) : -1.68
Solubility : 2.99 mg/ml ; 0.0209 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.22
Solubility : 8.61 mg/ml ; 0.0604 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.08

Safety of [ 10147-37-2 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P301+P330+P331-P302+P352-P304+P340-P305+P351+P338-P310 UN#:3265
Hazard Statements:H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 10147-37-2 ]

* 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 [ 10147-37-2 ]
  • Downstream synthetic route of [ 10147-37-2 ]

[ 10147-37-2 ] Synthesis Path-Upstream   1~12

  • 1
  • [ 10147-37-2 ]
  • [ 81363-76-0 ]
YieldReaction ConditionsOperation in experiment
22% With ammonia In dichloromethane; water at 20℃; To a mixture of 6 mL of dichloromethane and 11 mL of ammonium hydroxide at room temperature was added 500 uL of isopropylsulfonyl chloride (4.5 mmol). After stirring overnight the reaction was extracted with dichloromethane, the organic layer was dried over magnesium sulfate, filtered and concentrated in vacuo to give isopropylsulfonamide (121 mg) in 22percent yield. 1H NMR (400 MHz, CDCl3) δ ppm 1.4 (d, J=6.8 Hz, 6 H) 3.2 (m, 1 H) 4.4 (s, 2 H).
Reference: [1] Patent: EP514133, 1992, A1,
[2] Patent: US5428031, 1995, A,
[3] Journal of Fluorine Chemistry, 1996, vol. 79, # 1, p. 71 - 75
[4] Patent: US2005/143422, 2005, A1, . Location in patent: Page/Page column 52
[5] Recueil des Travaux Chimiques des Pays-Bas, 1906, vol. 25, p. 215[6] Chem. Zentralbl., 1906, vol. 77, # I, p. 1529
[7] Z.obs.Chim., 1953, vol. 23, p. 204,205; engl.Ausg.S. 209, 210
[8] Journal of the American Chemical Society, 75 <1953< 934, 936,
[9] Patent: US5149357, 1992, A,
[10] Patent: EP1400518, 2004, A1, . Location in patent: Page 31
[11] Patent: US2006/25477, 2006, A1, . Location in patent: Page/Page column 7
[12] Patent: WO2008/147697, 2008, A1, . Location in patent: Page/Page column 145
  • 2
  • [ 10147-37-2 ]
  • [ 7664-41-7 ]
  • [ 81363-76-0 ]
YieldReaction ConditionsOperation in experiment
87% at 0 - 20℃; for 48.5 h; Anhydrous diethylether (20 mL) is saturated with ammonia then isopropyisulfonyl chloride (0.8 mL; 7 mmol; 1 cq) is added dropwise at 00C to the solution. Ammonia is bubbled through the solution for an additional 30 min, then stirred at room temperature for 2 days. The solvent is evaporated and the residue suspended in DCM. The NHJCI formed is filtered off and the filtrate <n="89"/>is concentrated under reduced pressure to give a solid residue. It is purified using a SPE NH) (2 g) column using DCM as eluent affording, after evaporation of the solvent and drying, 750 mg (87percent) of the title compound as an off white solid. 1H NMR (DMSO-i) δ 4.66 (br s, 2H), 3.22 (sept., J= 6.8 Hz, IH), 1.41 (d, J= 6.8 Hz, 6H).
Reference: [1] Patent: WO2008/101979, 2008, A1, . Location in patent: Page/Page column 87-88
  • 3
  • [ 10147-37-2 ]
  • [ 81363-76-0 ]
YieldReaction ConditionsOperation in experiment
50% With 1,8-diazabicyclo[5.4.0]undec-7-ene In tetrahydrofuran; citric acid EXAMPLE 29
4-p-toluyl-2-(2'-(6-(N-iso-propylsulfonamido)hexanoyl)aminosulfonyl)biphen-4-yl)methyl-phthalazin-1-(2H)-one.
DBU (35 μL, 0.24 mmol) was added to the amine hydrochloride (Example 15) (50 mg, 0.08 mmol) in THF (3 mL) under nitrogen at 0° C. Iso-propylsulfonyl chloride (13 μL, 0.035 mmol) was added and stirring continued at 0° C. for 3 hr.
The solution was concentrated in vacuo then 5percent citric acid solution added.
The mixture was extracted with ethyl acetate four times.
The combined organic phase was washed with brine, dried (magnesium sulfate) and the solvent removed in vacuo.
The residue was pre-absorbed on silica gel and chromatographed (0-10percent methanol/methylene chloride) to give the iso-propylsulfonamide (28 mg, 50percent) (for spectral data see Table VIII).
Reference: [1] Patent: US5668279, 1997, A,
  • 4
  • [ 75-33-2 ]
  • [ 10147-37-2 ]
YieldReaction ConditionsOperation in experiment
56% With N-chloro-succinimide; isopropyl alcohol In dichloromethane at 20℃; for 1 h; General procedure: To a stirred solution of the corresponding thiol 1 (1 eq) [1]a and isopropanol (CAS: 67-63-0) (2 eq) in dichloromethane [2] (0.15 M), N-bromosuccinimide (CAS: 128-08-5) or N-chlorosuccinimide (CAS: 128-09-6) (4 or 3.5 equiv) was added portion wise1b at rt (in the case of NBS) or 0 °C (in the case of NCS). The reaction mixture is stirred at rt until starting material was not visible by TLC (approx. 1 h). Then, the mixture was diluted with cold, saturated NaHCO3, and extracted with EtOAc (x4).1c The combined organic extracts were dried over anh. Na2SO4 and concentrated in vacuo to afford the crude material. Filtration on a SiO2 column or radial chromatography using mixtures of hexanes/ethyl acetate/acetone as eluents, yielded the pure sulfonyl halides 2 or 3.
Reference: [1] Chemistry Letters, 1992, # 8, p. 1483 - 1486
[2] Tetrahedron Letters, 2017, vol. 58, # 23, p. 2244 - 2247
[3] Journal fuer Praktische Chemie (Leipzig), 1979, vol. 321, p. 279 - 292
[4] Journal fuer Praktische Chemie (Leipzig), 1969, vol. 311, p. 596 - 603
[5] Journal fuer Praktische Chemie/Chemiker-Zeitung, 1992, vol. 334, # 3, p. 251 - 256
  • 5
  • [ 18939-66-7 ]
  • [ 10147-37-2 ]
Reference: [1] Journal of the American Chemical Society, 1936, vol. 58, p. 1349,1350[2] Journal of the American Chemical Society, 1937, vol. 59, p. 1837
[3] Chemische Berichte, 1942, vol. 75, p. 40
  • 6
  • [ 14159-48-9 ]
  • [ 10147-37-2 ]
Reference: [1] Journal of Organic Chemistry, 2008, vol. 73, # 10, p. 3967 - 3969
  • 7
  • [ 5399-58-6 ]
  • [ 10147-37-2 ]
Reference: [1] Journal of the American Chemical Society, 1992, vol. 114, # 5, p. 1743 - 1749
  • 8
  • [ 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
  • 9
  • [ 625-59-2 ]
  • [ 10147-37-2 ]
Reference: [1] Z.obs.Chim., 1953, vol. 23, p. 204,205; engl.Ausg.S. 209, 210
  • 10
  • [ 19760-04-4 ]
  • [ 10147-37-2 ]
Reference: [1] Chemische Berichte, 1954, vol. 87, p. 325,329
  • 11
  • [ 4253-89-8 ]
  • [ 10147-37-2 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1973, p. 626 - 630
  • 12
  • [ 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
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