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

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Cat. No.: {[proInfo.prAm]}
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Chemical Structure| 10147-36-1
Chemical Structure| 10147-36-1
Structure of 10147-36-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 10147-36-1 ]

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Product Citations

Product Details of [ 10147-36-1 ]

CAS No. :10147-36-1 MDL No. :MFCD00007462
Formula : C3H7ClO2S Boiling Point : No data available
Linear Structure Formula :CH3CH2CH2SO2Cl InChI Key :KPBSJEBFALFJTO-UHFFFAOYSA-N
M.W : 142.60 Pubchem ID :66279
Synonyms :

Calculated chemistry of [ 10147-36-1 ]      Expand+

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 ?2

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:Ⅱ
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.

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

[ 10147-36-1 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 10147-36-1 ]
  • [ 6995-79-5 ]
  • [ 108846-57-7 ]
  • 2
  • [ 10147-36-1 ]
  • [ 120100-15-4 ]
  • [ 1307272-35-0 ]
YieldReaction ConditionsOperation in experiment
89% With pyridine; at 0 - 30℃; for 6.5h;Inert atmosphere; To a solution of <strong>[120100-15-4]methyl 3-amino-2-chlorobenzoate</strong> (40 g, 216 mmol) in pyridine (45 mL) stirred at 0C was added a solution of propane-1 -sulfonyl chloride (29.1 mL, 259 mmol) dropwise during 30 min. The reaction mixture was stirred at 30 C for 6 h. After 6 h, the reaction mixture was cooled and 80 mL of water and dichloromethane (100 mL) was added. The organic layer was separated and aqueous layer was extracted with dichloromethane(100 mL x 3). The combined organic layers were dried over Na2SO4, and concentrated. The residue was purified silica gel chromatography and was eluted with Hex/EtOAc (4:1 ) to afford methyl 2-chloro-3- (propylsulfonamido)benzoate. (56g, 89 % yield) as a yellow solid MS: 309 [M+H]+
  • 3
  • [ 10147-36-1 ]
  • [ 98-02-2 ]
  • [ 4437-20-1 ]
  • C8H12O3S2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
48%Chromat.; 9%Chromat. With triethylamine; In diethyl ether; at 20℃; for 0.333333h;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.
  • 4
  • [ 10147-36-1 ]
  • [ 6358-77-6 ]
  • N-(5-bromo-2-methoxyphenyl)propane-1-sulfonamide [ No CAS ]
  • 5
  • [ 10147-36-1 ]
  • [ 105655-01-4 ]
  • 6-bromo-4-(propylsulfonyl)-3,4-dihydro-2H-benzo[b][1,4]oxazine [ No CAS ]
YieldReaction ConditionsOperation in experiment
70% With pyridine; at 50℃; for 2.5h;Inert atmosphere; To a solution of 3e (44.0 mg, 0.22 mmol) in pyridine (1 mL) was added 1- propanesulfonyl chloride (0.04 mL, 0.33 mmol) under argon, and the mixture was stirred at 50C for 2.5 h. After being quenched with 1 N HC1(aq) (1.0 mL) and water, EtOAc were added, and the layers were separated. The combined organic phases were washed with brine, dried over anhydrous Na2SO4, filtered, and concentrated. The residue was purified by column chromatography on silica gel (EtOAc/hexane, 10:90 to 20:80) to give 6e (49.6 mg, 70%) as a brown solid; ?H NMR (CDC13, 500 MHz) 7.76 (1 H, d, J = 2.3 Hz), 7.13 (1 H, dd, J = 8.6, 2.3 Hz), 6.79 (1 H, d, J = 8.6 Hz), 4.26 (2 H, t, J = 4.6 Hz), 3.85 (2 H, t, J = 4.6 Hz), 3.09-3.06 (2 H, m), 1.92-1.85 (2 H, m), 1.06(3 H, t, J= 7.4 Hz); ?3C NMR (CDC13, 125 MHz) 145.0, 128.1, 125.6, 124.3, 119.2, 113.0, 64.7, 54.0, 44.0, 17.0, 12.9.
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