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[ CAS No. 33577-16-1 ] {[proInfo.proName]}

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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+
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Chemical Structure| 33577-16-1
Chemical Structure| 33577-16-1
Structure of 33577-16-1 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 33577-16-1 ]

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Product Details of [ 33577-16-1 ]

CAS No. :33577-16-1 MDL No. :MFCD00002091
Formula : C3H8OS2 Boiling Point : -
Linear Structure Formula :- InChI Key :OTKFCIVOVKCFHR-UHFFFAOYSA-N
M.W :124.23 Pubchem ID :99129
Synonyms :

Calculated chemistry of [ 33577-16-1 ]

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 32.4
TPSA : 61.58 Ų

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) : -7.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.43
Log Po/w (XLOGP3) : 0.07
Log Po/w (WLOGP) : 1.55
Log Po/w (MLOGP) : 0.15
Log Po/w (SILICOS-IT) : -0.08
Consensus Log Po/w : 0.62

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.52
Solubility : 37.3 mg/ml ; 0.3 mol/l
Class : Very soluble
Log S (Ali) : -0.92
Solubility : 15.0 mg/ml ; 0.121 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.14
Solubility : 8.92 mg/ml ; 0.0718 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.43

Safety of [ 33577-16-1 ]

Signal Word:Danger Class:9
Precautionary Statements:P501-P273-P260-P270-P264-P280-P391-P314-P337+P313-P305+P351+P338-P301+P312+P330 UN#:3082
Hazard Statements:H302-H319-H372-H410 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 33577-16-1 ]

* 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.

  • Upstream synthesis route of [ 33577-16-1 ]
  • Downstream synthetic route of [ 33577-16-1 ]

[ 33577-16-1 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 5416-80-8 ]
  • [ 33577-16-1 ]
  • [ 1912-43-2 ]
Reference: [1] Archiv der Pharmazie, 1988, vol. 321, # 7, p. 377 - 383
  • 2
  • [ 35995-55-2 ]
  • [ 33577-16-1 ]
  • [ 30830-27-4 ]
YieldReaction ConditionsOperation in experiment
41%
Stage #1: With n-butyllithium In tetrahydrofuran; hexane at -10℃; for 2 h;
Stage #2: at -78 - 20℃;
Stage #3: With perchloric acid In diethyl ether
A 2.4 eq portion of N-butyllithium (1.6 M in hexane, 243 mL) was added dropwise to a solution containing 2.4 eq of methyl methylsulfinyl methylsulfide (41 mL, 0.39 mmol) in 400 mL of tetrahydrofuran at -10 °C. The reaction mixture was stirred at -10 °C for 2 hours and then cooled to -78 °C. The yellow reaction mixture was maintained at -78 °C as a 1 eq portion of the ((1,3- dibromopropan-2-yloxy)methyl)benzene (50 g, 0.16 mmol) in 85 mL of tetrahydrofuran was added dropwise. The reaction mixture was allowed to warm to room temperature overnight. The reaction mixture was added to brine and extracted twice with ethyl acetate. The combined organic layers were subject to the usual work up to provide 60 mL of dark red-brown liquid. This mixture of syn- and anti-dithioketal S-oxide intermediates was purified in three portions via silica gel column chromatography. Less polar impurities were eluted first with 3:7 ethyl acetate: hexane followed by elution of product with pure ethyl acetate. A total of 23.8 g of intermediate was obtained in this manner. The syn- and anti-dithioketal S-oxide intermediates (23.8 g, 0.09 mol) were dissolved in 600 mL of diethyl ether and treated with 34 mL of 35percent perchloric acid. After overnight stirring, the reaction mix was neutralized with sodium bicarbonate followed by purification via silica gel column chromatography (15:85 ethyl acetate: hexane) which provided the ketone 367 (11.8 g, 41percent yield) as an orange-yellow liquid: 1H NMR (400MHz, CDC13) δ 3.29 (m, 4H), 4.35-4.42 (m, 1H), 4.53 (s, 2H), 7.30-7.40 (m, 5H).
Reference: [1] Patent: WO2014/124430, 2014, A1, . Location in patent: Page/Page column 230-231
[2] Patent: WO2007/61670, 2007, A1, . Location in patent: Page/Page column 163
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