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[ CAS No. 33045-53-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 33045-53-3
Chemical Structure| 33045-53-3
Chemical Structure| 33045-53-3
Structure of 33045-53-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 33045-53-3 ]

CAS No. :33045-53-3 MDL No. :MFCD09953247
Formula : C10H13NO5S Boiling Point : -
Linear Structure Formula :- InChI Key :ZQSFLXDMGBSJKV-UHFFFAOYSA-N
M.W : 259.28 Pubchem ID :118391
Synonyms :

Calculated chemistry of [ 33045-53-3 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 5
Num. H-bond acceptors : 6.0
Num. H-bond donors : 1.0
Molar Refractivity : 60.01
TPSA : 104.07 Ų

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) : -7.6 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.29
Log Po/w (XLOGP3) : 0.4
Log Po/w (WLOGP) : 1.6
Log Po/w (MLOGP) : 0.36
Log Po/w (SILICOS-IT) : 0.27
Consensus Log Po/w : 0.78

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.63
Solubility : 6.07 mg/ml ; 0.0234 mol/l
Class : Very soluble
Log S (Ali) : -2.15
Solubility : 1.83 mg/ml ; 0.00705 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.58
Solubility : 0.688 mg/ml ; 0.00265 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.28

Safety of [ 33045-53-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 33045-53-3 ]

* 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 [ 33045-53-3 ]
  • Downstream synthetic route of [ 33045-53-3 ]

[ 33045-53-3 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 26116-12-1 ]
  • [ 33045-53-3 ]
  • [ 15676-16-1 ]
YieldReaction ConditionsOperation in experiment
88.5% at 110 - 120℃; for 4 h; 25.9 g of ethyl 2-methoxy-5-sulfamoylbenzoate,1-ethyl-2-aminomethyltetrahydropyrrolidine 15g and glycerol 20g were added to the reaction flask,The reaction was carried out at 110-120 ° C for 4 hours, the reaction was completed, and it was cooled to 80 ° C.Add 40g of ethanol and stir for 10 minutes.Cool to 5 ° C and stir for 1 hour, filter,It was washed with ethanol and dried at 65 °C. The yield was 88.5percent and the purity was 99.5percent.
Reference: [1] Patent: CN103804265, 2018, B, . Location in patent: Paragraph 0036; 0037
  • 2
  • [ 64-17-5 ]
  • [ 33045-52-2 ]
  • [ 33045-53-3 ]
Reference: [1] Collection of Czechoslovak Chemical Communications, 1987, vol. 52, # 8, p. 2095 - 2106
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