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[ CAS No. 1953-02-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 1953-02-2
Chemical Structure| 1953-02-2
Structure of 1953-02-2 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 1953-02-2 ]

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Alternatived Products of [ 1953-02-2 ]

Product Details of [ 1953-02-2 ]

CAS No. :1953-02-2 MDL No. :MFCD00004861
Formula : C5H9NO3S Boiling Point : -
Linear Structure Formula :- InChI Key :YTGJWQPHMWSCST-UHFFFAOYSA-N
M.W : 163.19 Pubchem ID :5483
Synonyms :
BRN 1859822;(±)-Tiopronin;Vincol;Epatiol;Capen;Acadione

Calculated chemistry of [ 1953-02-2 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.6
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 38.85
TPSA : 105.2 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) : -7.39 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.72
Log Po/w (XLOGP3) : -0.14
Log Po/w (WLOGP) : -0.49
Log Po/w (MLOGP) : -0.54
Log Po/w (SILICOS-IT) : -0.36
Consensus Log Po/w : -0.16

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -0.5
Solubility : 51.7 mg/ml ; 0.317 mol/l
Class : Very soluble
Log S (Ali) : -1.62
Solubility : 3.96 mg/ml ; 0.0243 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.2
Solubility : 104.0 mg/ml ; 0.637 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.85

Safety of [ 1953-02-2 ]

Signal Word:Danger Class:9
Precautionary Statements:P260-P264-P270-P273-P280-P301+P312+P330-P304+P312-P305+P351+P338-P314-P337+P313-P391-P501 UN#:3077
Hazard Statements:H302-H319-H332-H372-H400 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1953-02-2 ]

* 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 [ 1953-02-2 ]
  • Downstream synthetic route of [ 1953-02-2 ]

[ 1953-02-2 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 144122-68-9 ]
  • [ 56-40-6 ]
  • [ 1953-02-2 ]
YieldReaction ConditionsOperation in experiment
190 g at 0℃; for 5 h; 90 g of glycine was added into a multi-necked reaction bottle, and 400 mL of water was added to dissolve the solution, and 64 g of anhydrous sodium carbonate was gradually added. After cooling to 0 ° C, 150 g of 2-mercaptopropionyl chloride was slowly added dropwise,After the addition, a certain amount of sodium carbonate solution was added to keep the reaction solution weakly alkaline. The reaction was continued for 5 hours, acidified to pH 2 with dilute hydrochloric acid, extracted with ethyl acetate and evaporated under reduced pressure to give 190 g of tiopronin
Reference: [1] Patent: CN106146365, 2016, A, . Location in patent: Paragraph 0038; 0039
  • 2
  • [ 25413-03-0 ]
  • [ 1953-02-2 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1970, vol. 6, p. 236 - 241[2] Zhurnal Organicheskoi Khimii, 1970, vol. 6, p. 244 - 249
  • 3
  • [ 6182-95-2 ]
  • [ 1953-02-2 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1970, vol. 6, p. 236 - 241[2] Zhurnal Organicheskoi Khimii, 1970, vol. 6, p. 244 - 249
  • 4
  • [ 6183-01-3 ]
  • [ 1953-02-2 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1981, vol. 29, # 1, p. 63 - 70
  • 5
  • [ 6183-04-6 ]
  • [ 1953-02-2 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1981, vol. 29, # 1, p. 63 - 70
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