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[ CAS No. 5608-24-2 ] {[proInfo.proName]}

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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
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Inaccessible (Haz class 6.1), International USD 150+
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Chemical Structure| 5608-24-2
Chemical Structure| 5608-24-2
Structure of 5608-24-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 5608-24-2 ]

CAS No. :5608-24-2 MDL No. :MFCD04974196
Formula : C9H15NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :RFBVBRVVOPAAFS-UHFFFAOYSA-N
M.W : 185.22 Pubchem ID :322968
Synonyms :
NSC-281668
Chemical Name :2,2-Bis(hydroxymethyl)quinuclidin-3-one

Calculated chemistry of [ 5608-24-2 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.89
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 50.52
TPSA : 60.77 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) : -7.87 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.51
Log Po/w (XLOGP3) : -0.62
Log Po/w (WLOGP) : -1.38
Log Po/w (MLOGP) : -0.66
Log Po/w (SILICOS-IT) : 0.35
Consensus Log Po/w : -0.16

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.47
Solubility : 63.4 mg/ml ; 0.342 mol/l
Class : Very soluble
Log S (Ali) : -0.18
Solubility : 121.0 mg/ml ; 0.655 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.46
Solubility : 63.8 mg/ml ; 0.344 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.08

Safety of [ 5608-24-2 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P261-P342+P311 UN#:2811
Hazard Statements:H302-H334 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 5608-24-2 ]

* 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 [ 5608-24-2 ]
  • Downstream synthetic route of [ 5608-24-2 ]

[ 5608-24-2 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 50-00-0 ]
  • [ 1193-65-3 ]
  • [ 5608-24-2 ]
YieldReaction ConditionsOperation in experiment
37% With potassium carbonate In water at 52℃; for 1 h; Example 1.; Synthesis of 2, 2-Bis-hydroxymethyl-1-aza-bicyclo [2. 2.2] octan-3-one (2) (in- termediary); The reaction of quinuclidinone hydrochloride (1) (commercially available) (16.9 g, 0.1 mol) with formalin (37percent w/w, 150 mL, 2.0 mol) in the presence of potassium carbonate (15.9 g, 0.11 mol) consumed the starting material after lh at 52 °C. Conversion was followed by LC- MS. The water based reaction mixture was extracted with methylene chloride (4x80 mL) and the combined organic phases were dried over MgS04. The solvent was evaporated off and heptane (500 mL) was added to the residue. After heating for one hour the hot heptane extract was discharged. Benzene (400mL) was added to the residue followed by heating for 8 hours. The resulting mixture was clear filtered from polymer that formed during the heating, and the clear solution was evaporated to dryness. The residue was extracted with boiling heptane (300 mL). After decanting the heptane, boiling benzene (400 mL) was added to the residue. Clear filtra- tion and cooling (to 6°C) followed by isolation by filtration of the solid precipitate yielded 5.1 g of 2, 2-bis-hydroxymethyl-1-aza-bicyclo [2.2. 2] octan-3-one (2) (mp: 136-138 °C). A second crop was isolated from combined mother liquor and material from heptane extraction after precipitation in benzene yielding 2.9 g of the product. In total 37percent yield.
Reference: [1] Patent: WO2005/90341, 2005, A1, . Location in patent: Page/Page column 12-13
[2] Patent: WO2005/58370, 2005, A1, . Location in patent: Page/Page column 21
[3] Patent: WO2005/58371, 2005, A1, . Location in patent: Page/Page column 20
[4] Patent: WO2005/30266, 2005, A2, . Location in patent: Example 4
[5] Patent: WO2005/30266, 2005, A2, . Location in patent: Example 4
[6] Patent: WO2005/58370, 2005, A1, . Location in patent: Page/Page column 21
[7] Patent: WO2005/58371, 2005, A1, . Location in patent: Page/Page column 20
  • 2
  • [ 3731-38-2 ]
  • [ 50-00-0 ]
  • [ 5608-24-2 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2006, vol. 16, # 5, p. 1156 - 1159
[2] Patent: WO2007/62030, 2007, A2, . Location in patent: Page/Page column 7
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