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[ CAS No. 104632-26-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 104632-26-0
Chemical Structure| 104632-26-0
Structure of 104632-26-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 104632-26-0 ]

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Product Details of [ 104632-26-0 ]

CAS No. :104632-26-0 MDL No. :MFCD00869076
Formula : C10H17N3S Boiling Point : -
Linear Structure Formula :- InChI Key :FASDKYOPVNHBLU-ZETCQYMHSA-N
M.W : 211.33 Pubchem ID :119570
Synonyms :
Chemical Name :(S)-N6-Propyl-4,5,6,7-tetrahydrobenzo[d]thiazole-2,6-diamine

Calculated chemistry of [ 104632-26-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.7
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 61.17
TPSA : 79.18 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.28
Log Po/w (XLOGP3) : 1.86
Log Po/w (WLOGP) : 1.59
Log Po/w (MLOGP) : 1.01
Log Po/w (SILICOS-IT) : 2.64
Consensus Log Po/w : 1.88

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.39
Solubility : 0.864 mg/ml ; 0.00409 mol/l
Class : Soluble
Log S (Ali) : -3.14
Solubility : 0.152 mg/ml ; 0.000718 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.07
Solubility : 0.18 mg/ml ; 0.000853 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.37

Safety of [ 104632-26-0 ]

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 [ 104632-26-0 ]

* 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 [ 104632-26-0 ]

[ 104632-26-0 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 1046124-81-5 ]
  • [ 68-11-1 ]
  • [ 6375-65-1 ]
  • [ 104632-26-0 ]
  • 2
  • [ 104632-26-0 ]
  • [ 130-85-8 ]
  • pramipexole pamoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
99% In dimethyl sulfoxide; ethyl acetate; at 20℃; Pramipexole (5.0 g, 23.44 mmol) and <strong>[130-85-8]Pamoic acid</strong> (9.08 g, 23.44 mmol) was dissolved by stirring at room temperature in DMSO (50 mL). The solution was then slowly added to ethyl acetate (2L) at room temperature to generate a white solid. The solid was collected on a filter and dried in vacuum at 45 °C to give pramipexole pamoate at a 1: 1 Molar ratio of Pramipexole to <strong>[130-85-8]Pamoic acid</strong> (14.0g, 99.0percent).
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