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[ CAS No. 33045-52-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 33045-52-2
Chemical Structure| 33045-52-2
Structure of 33045-52-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 33045-52-2 ]

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Product Details of [ 33045-52-2 ]

CAS No. :33045-52-2 MDL No. :MFCD01317542
Formula : C9H11NO5S Boiling Point : -
Linear Structure Formula :- InChI Key :MKDYDRQLKPGNNU-UHFFFAOYSA-N
M.W : 245.25 Pubchem ID :118390
Synonyms :
Chemical Name :Methyl 2-methoxy-5-sulfamoylbenzoate

Calculated chemistry of [ 33045-52-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 4
Num. H-bond acceptors : 6.0
Num. H-bond donors : 1.0
Molar Refractivity : 55.21
TPSA : 104.07 ?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) : -7.42 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.05
Log Po/w (XLOGP3) : 0.53
Log Po/w (WLOGP) : 1.21
Log Po/w (MLOGP) : 0.06
Log Po/w (SILICOS-IT) : -0.09
Consensus Log Po/w : 0.55

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.71
Solubility : 4.8 mg/ml ; 0.0196 mol/l
Class : Very soluble
Log S (Ali) : -2.29
Solubility : 1.27 mg/ml ; 0.00517 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.17
Solubility : 1.64 mg/ml ; 0.0067 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.14

Safety of [ 33045-52-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313 UN#:N/A
Hazard Statements:H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 33045-52-2 ]

* 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.

  • Downstream synthetic route of [ 33045-52-2 ]

[ 33045-52-2 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 64-17-5 ]
  • [ 33045-52-2 ]
  • [ 33045-53-3 ]
  • 2
  • [ 33045-52-2 ]
  • [ 22795-99-9 ]
  • [ 15676-16-1 ]
YieldReaction ConditionsOperation in experiment
93.8% at 90 - 100℃; for 5h;Inert atmosphere; 49 g of methyl 2-methoxy-5-sulfamoylbenzoate and(S)-1-ethyl-2-aminomethyltetrahydropyrrolidine 26.5gAdd to the reaction bottle,The reaction was carried out at 90 to 100 ° C for 5 hours under nitrogen protection.The reaction was completed, cooled to 80 ° C, 50 g of ethanol was added, and the mixture was stirred and refluxed for 10 minutes.Cool to 5 ° C and stir for 2 hours, filter,It was washed with ethanol and dried at 65 °C.The yield was 93.8percent, and the purity was 99.2percent.
75% With hydrogenchloride; In water; butan-1-ol; EXAMPLE 2 A mixture of (S)-2-(aminomethyl)-1-ethylpyrrolidine (143 g) and methyl 2-methoxy-5-sulfamoylbenzoate (260 g) in n-butanol (1040 ml) was refluxed for 20 hours, then cooled to room temperature and extracted with a solution of concentrated hydrochloric acid (115 g) in water (1040 ml). The aqueous phase was then alkalinized with concentrated ammonia (about 95 g) and the resulting product was filtered and dried, to obtain 277 g of Levosulpiride (75percent molar yield) that, if desired, can be recrystallized from alcohols such as methanol or ethanol.
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