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[ CAS No. 901791-87-5 ] {[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| 901791-87-5
Chemical Structure| 901791-87-5
Structure of 901791-87-5 * Storage: {[proInfo.prStorage]}
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Alternatived Products of [ 901791-87-5 ]

Product Details of [ 901791-87-5 ]

CAS No. :901791-87-5 MDL No. :MFCD19442817
Formula : C16H32N2O4S Boiling Point : -
Linear Structure Formula :- InChI Key :UBBUGAQGCCPJHI-UHFFFAOYSA-M
M.W : 348.50 Pubchem ID :87223962
Synonyms :

Calculated chemistry of [ 901791-87-5 ]

Physicochemical Properties

Num. heavy atoms : 23
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.81
Num. rotatable bonds : 11
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 94.53
TPSA : 94.62 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) : -5.39 cm/s

Lipophilicity

Log Po/w (iLOGP) : -2.52
Log Po/w (XLOGP3) : 4.28
Log Po/w (WLOGP) : 4.32
Log Po/w (MLOGP) : 1.71
Log Po/w (SILICOS-IT) : 3.98
Consensus Log Po/w : 2.35

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.13
Solubility : 0.0257 mg/ml ; 0.0000738 mol/l
Class : Moderately soluble
Log S (Ali) : -5.98
Solubility : 0.000365 mg/ml ; 0.00000105 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.82
Solubility : 0.00527 mg/ml ; 0.0000151 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.89

Safety of [ 901791-87-5 ]

Signal Word:Danger Class:8
Precautionary Statements:P264-P280-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P363-P405-P501 UN#:3261
Hazard Statements:H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 901791-87-5 ]

* 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 [ 901791-87-5 ]

[ 901791-87-5 ] Synthesis Path-Downstream   1~3

  • 2
  • 1-dodecyl-3-methylimidazol-1-ium bromide [ No CAS ]
  • [ 901791-87-5 ]
YieldReaction ConditionsOperation in experiment
With potassium hydrogensulfate In isopropyl alcohol at 20℃; for 18h;
  • 3
  • [ 143-15-7 ]
  • [ 901791-87-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 18 h / 90 °C / Inert atmosphere 2: potassium hydrogensulfate / isopropyl alcohol / 18 h / 20 °C
Same Skeleton Products
Historical Records

Related Parent Nucleus of
[ 901791-87-5 ]

Aromatic Heterocycles

Chemical Structure| 497258-85-2

[ 497258-85-2 ]

3-Methyl-1-octyl-1H-imidazol-3-ium sulfate

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