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[ CAS No. 885434-70-8 ] {[proInfo.proName]}

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There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

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| 885434-70-8
Chemical Structure| 885434-70-8
Structure of 885434-70-8 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 885434-70-8 ]

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Alternatived Products of [ 885434-70-8 ]

Product Details of [ 885434-70-8 ]

CAS No. :885434-70-8 MDL No. :MFCD05144768
Formula : C15H19NO2S Boiling Point : -
Linear Structure Formula :- InChI Key :AFZWZVLPIMHLSE-UHFFFAOYSA-N
M.W : 277.38 Pubchem ID :22200891
Synonyms :

Calculated chemistry of [ 885434-70-8 ]

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.33
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 78.33
TPSA : 47.45 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.33 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.0
Log Po/w (XLOGP3) : 3.75
Log Po/w (WLOGP) : 4.35
Log Po/w (MLOGP) : 3.44
Log Po/w (SILICOS-IT) : 3.26
Consensus Log Po/w : 3.56

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.22
Solubility : 0.0168 mg/ml ; 0.0000604 mol/l
Class : Moderately soluble
Log S (Ali) : -4.44
Solubility : 0.0101 mg/ml ; 0.0000364 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.16
Solubility : 0.00192 mg/ml ; 0.00000693 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.85

Safety of [ 885434-70-8 ]

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 [ 885434-70-8 ]

* 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 [ 885434-70-8 ]
  • Downstream synthetic route of [ 885434-70-8 ]

[ 885434-70-8 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 625-82-1 ]
  • [ 773-64-8 ]
  • [ 885434-70-8 ]
YieldReaction ConditionsOperation in experiment
58% With sodium hydride In tetrahydrofuran; mineral oil at 0 - 20℃; for 16 h; To a solution of 2,4-dimethyl-lH-pyrrole (24 mg, 0.25 mmol) and mesitylsulfonyl chloride (218 mg, 1.0 mmol) in 5 mL of THF was added 60percent NaH (40 mg, 1.0 mmol) at 0 °C. The resulting mixture was stirred at r.t. for 16 h. The solution was diluted with EtOAc (50 mL), washed with 1 N HC1 (aq.) (10 mL) and brine (10 mL). The organic layer was dried over anhydrous Na2S04 and then concentrated under reduced pressure. The residue was purified by silica gel column chromatography (Hexane/EtOAc = 10/1) to give the desired product as a pale red solid (40 mg, 58percent). H NMR (600 MHz, CDC13) δ 7.01 (s, 1H), 6.95 (s, 2H), 5.77 (s, 1H), 2.49 (s, 6H), 2.31 (s, 3H), 2.00 (s, 3H), 1.99 (s, 3H). 13C NMR (150 MHz, CDCI3) δ 143.8, 140.2, 133.8, 132.2, 130.2, 119.7, 119.2, 114.5, 23.4, 21.1, 12.6, 11.8.
Reference: [1] Journal of Medicinal Chemistry, 2013, vol. 56, # 3, p. 952 - 962
[2] Patent: WO2013/119931, 2013, A1, . Location in patent: Paragraph 0201
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