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[ CAS No. 1184-85-6 ] {[proInfo.proName]}

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Chemical Structure| 1184-85-6
Chemical Structure| 1184-85-6
Structure of 1184-85-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1184-85-6 ]

CAS No. :1184-85-6 MDL No. :MFCD00776277
Formula : C2H7NO2S Boiling Point : -
Linear Structure Formula :- InChI Key :UHNHTTIUNATJKL-UHFFFAOYSA-N
M.W : 109.15 Pubchem ID :97632
Synonyms :

Calculated chemistry of [ 1184-85-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 23.49
TPSA : 54.55 ?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) : -7.44 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.62
Log Po/w (XLOGP3) : -0.67
Log Po/w (WLOGP) : 0.25
Log Po/w (MLOGP) : -1.47
Log Po/w (SILICOS-IT) : -0.79
Consensus Log Po/w : -0.41

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.03
Solubility : 102.0 mg/ml ; 0.936 mol/l
Class : Very soluble
Log S (Ali) : 0.0
Solubility : 109.0 mg/ml ; 0.997 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.57
Solubility : 29.6 mg/ml ; 0.271 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.82

Safety of [ 1184-85-6 ]

Signal Word:Danger Class:3
Precautionary Statements:P501-P210-P233-P370+P378-P303+P361+P353-P403+P235 UN#:1993
Hazard Statements:H225 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 1184-85-6 ]

* 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 [ 1184-85-6 ]

[ 1184-85-6 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 67843-74-7 ]
  • [ 1184-85-6 ]
  • [ 866777-98-2 ]
YieldReaction ConditionsOperation in experiment
With sodium hydroxide; In water; toluene; at 3 - 4℃; for 21h; a. Preparation of N-methyl-N-[(S)-2-oxiran-2-ylmethyl]methanesulfonamide A 12 L flask was charged with water (1 L) followed by the addition sodium hydroxide (50% in water, 146.81 g, 1.835 mol). The beaker containing sodium hydroxide was washed with water (2*500 mL) and the washings were added to the flask. The mixture was stirred at room temperature for 10 min and cooled to ~8 C. (N-methyl)-methanesulfonamide (200.2 g, 1.835 mol) in water (500 mL) was added over 5 min. The mixture was stirred for 1 h at ~4 C. and (S)-2-chloromethyloxirane (339.6 g, 3.67 mol) was added. The mixture was stirred for 20 h at 3-4 C. Dichloromethane (2 L) was added and the mixture was stirred for 30 min at 5-10 C. The two layers were allowed to separate over 10 min and collected. The organic layer (~2.5 L) was added back to the 12 L flask and washed with 1 M phosphoric acid (800 mL) and brine (800 mL). Dichloromethane was removed by rotary evaporation. Toluene (400 mL) was added to the crude product, then removed by rotary evaporation. After three additional cycles of the toluene process, the title intermediate was obtained (228.2 g).
c. Preparation of N-methyl-N-[(S)-2-oxiran-2-ylmethyl]methanesulfonamide; A 12 L flask was charged with water (1 L) followed by the addition NaOH (50% in water, 146.81 g, 1.835 mol). The beaker containing NaOH was washed with water (2×500 mL) and the washings were added to the flask. The mixture was stirred at room temperature for 10 min and cooled to ?8 C. (N-methyl)methanesulfonamide (200.2 g, 1.835 mol) in water (500 mL) was added over 5 min. The mixture was stirred for 1 h at ?4 C. and (S)-2-chloromethyloxirane (339.6 g, 3.67 mol) was added. The mixture was stirred for 20 h at 3-4 C. Dichloromethane (2 L) was added and the mixture was stirred for 30 min at 5-10 C. The two layers were allowed to separate over 10 min and collected. The organic layer (?2.5 L) was added back to the 12 L flask and washed with 1 M H3PO4 (800 mL) and brine (800 mL). Dichloromethane was removed by rotary evaporation. To the crude product, toluene (400 mL) was added and removed by rotary evaporation. After three additional cycles of the toluene process, the title intermediate was obtained (228.2 g) which was used without further purification in the next step.
A 12 L flask was charged with water (1 L) followed by the addition NaOH (50% in water, 146.81 g, 1.835 mol). The beaker containing NaOH was washed with water (2×500 mL) and the washings were added to the flask. The mixture was stirred at room temperature for 10 min and cooled to 8 C. (N-methyl)methanesulfonamide (200.2 g, 1.835 mol) in water (500 mL) was added over 5 min. The mixture was stirred for 1 h at 4 C. and (S)-2-chloromethyloxirane (339.6 g, 3.67 mol) was added. The mixture was stirred for 20 h at 3-4 C. Dichloromethane (2 L) was added and the mixture was stirred for 30 min at 5-10 C. The two layers were allowed to separate over 10 min and collected. The organic layer (2.5 L) was added back to the 12 L flask and washed with 1 M H3PO4 (800 mL) and brine (800 mL). Dichloromethane was removed by rotary evaporation. To the crude product, toluene (400 mL) was added and removed by rotary evaporation. After three additional cycles of the toluene process, the title intermediate was obtained (228.2 g) which was used without further purification in the next step.
  • 2
  • [ 1184-85-6 ]
  • [ 38875-76-2 ]
  • [ 1073160-09-4 ]
YieldReaction ConditionsOperation in experiment
87% With caesium carbonate; In acetonitrile; at 60℃; for 20h; Step 8. Preparation of <strong>[38875-76-2]4-Chloro-6-methyl-nicotinonitrile</strong> (B17-8): A suspension of B17-7 (20 g, 131.5 mmol) in POCl3 (62 mL, 580 mmol) was heated at 110 C. for 15 minutes. The mixture was allowed to cool to 25 C. and treated portion-wise over 20 minutes with PCl5 (38.12 g, 183.4 mmol). The mixture was then heated at 110 C. for 1 hour and concentrated. The resultant residue was diluted with EtOAc (100 mL), cooled to 10 C., and quenched with aqueous Na2CO3 (200 mL). The mixture was then extracted with EtOAc (3×250 mL), and the combined organic layers were washed with brine, dried over anhydrous sodium sulfate, and concentrated. The resultant residue was purified by chromatography (silica gel; 4-5% EtOAc in petroleum ether as eluting solvent) to provide B17-8 as an off-white puffy solid. Yield: 7.5 g, 37%. 1H NMR (CDCl3): delta 8.75 (s, 1H), 7.38 (s, 1H), 2.65 (s, 3H). Mass: (M+1) 153 calculated for C7H5ClN2.
  • 3
  • [ 1184-85-6 ]
  • [ 51323-43-4 ]
  • [ 1257706-56-1 ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate; In acetone; at 20℃; for 6h; A suspension of <strong>[51323-43-4][3-(bromomethyl)phenyl]boronic acid</strong> (1.0 g, 4.6 mmol), N- methyl-methanesulfonamide (0.56 g, 5.1 mmol) and potassium carbonate (1.9 g, 14 mmol) in acetone (10 mL) was stirred for 6 hours at room temperature. The mixture was diluted with dichloromethane (50 mL), filtered through a plug of diatomaceous earth and evaporated under reduced pressure. Crude (3-[methyl(methylsulfonyl)amino]methyl}phenyl)boronic acid was isolated as a yellow viscous oil (1.08 g, 88%). MS = 266 (M+Na)+.
  • 4
  • [ 51594-55-9 ]
  • [ 1184-85-6 ]
  • [ 866777-98-2 ]
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