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[ CAS No. 827-61-2 ] {[proInfo.proName]}

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Chemical Structure| 827-61-2
Chemical Structure| 827-61-2
Structure of 827-61-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 827-61-2 ]

CAS No. :827-61-2 MDL No. :MFCD00468105
Formula : C9H15NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :WRJPSSPFHGNBMG-UHFFFAOYSA-N
M.W : 169.22 Pubchem ID :1979
Synonyms :
Quinuclidin-3-yl acetate

Calculated chemistry of [ 827-61-2 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.89
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.24
TPSA : 29.54 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) : -6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.94
Log Po/w (XLOGP3) : 0.74
Log Po/w (WLOGP) : 0.26
Log Po/w (MLOGP) : 1.0
Log Po/w (SILICOS-IT) : 0.85
Consensus Log Po/w : 0.96

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.22
Solubility : 10.1 mg/ml ; 0.0598 mol/l
Class : Very soluble
Log S (Ali) : -0.94
Solubility : 19.5 mg/ml ; 0.115 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.76
Solubility : 29.1 mg/ml ; 0.172 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.27

Safety of [ 827-61-2 ]

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 [ 827-61-2 ]

* 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 [ 827-61-2 ]
  • Downstream synthetic route of [ 827-61-2 ]

[ 827-61-2 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 108-24-7 ]
  • [ 1619-34-7 ]
  • [ 827-61-2 ]
Reference: [1] Synthetic Communications, 1992, vol. 22, # 13, p. 1895 - 1911
[2] Bioorganic and Medicinal Chemistry Letters, 2005, vol. 15, # 8, p. 1979 - 1982
[3] Journal of medicinal chemistry, 1980, vol. 23, # 5, p. 566 - 569
[4] Helvetica Chimica Acta, 1957, vol. 40, p. 2170,2176
[5] Tetrahedron Asymmetry, 2003, vol. 14, # 13, p. 1871 - 1877
[6] Journal of Chemical Research, 2006, # 5, p. 335 - 337
[7] Patent: CN107721999, 2018, A, . Location in patent: Paragraph 0017; 0018
  • 2
  • [ 1619-34-7 ]
  • [ 827-61-2 ]
YieldReaction ConditionsOperation in experiment
62% With acetic anhydride In pyridine; water A.
(RS)-3-Acetoxyquinuclidine
A solution of (RS)-3-quinuclidinol (25 g, 0.2 mmol) in pyridine (100 ml) was treated with acetic anhydride (100 ml), kept at 50° C. for 4 hours and left at room temperature for 15 hours.
After removal of the pyridine and excess acetic anhydride under vacuum, the clear light brown oil was then dissolved in water (25 ml) and made slightly alkaline with saturated potassium carbonate.
The ester was then extracted with chloroform (5*50 ml) and extracts were dried over K2 CO3.
After evaporation of the solvent in vacuo the residue was distilled yielding 20.6 g (62percent) of (RS)-3-acetoxyquinuclidine as a colorless liquid.
1 H-NMR (CDCl3) δ1.31-2.01 (m, 6H), 2.11 (s, 3H, OCOCH3), 2.62-2.95 (m, 5H), 3.18-3.31 (m, 1H), 4.80 (m, 1H, 3H).
Reference: [1] Patent: US5387409, 1995, A,
  • 3
  • [ 1838-39-7 ]
  • [ 827-61-2 ]
Reference: [1] Patent: CN107721999, 2018, A,
  • 4
  • [ 1193-65-3 ]
  • [ 827-61-2 ]
Reference: [1] Helvetica Chimica Acta, 1957, vol. 40, p. 2170,2176
[2] Patent: CN107721999, 2018, A,
  • 5
  • [ 34286-16-3 ]
  • [ 827-61-2 ]
Reference: [1] Patent: CN107721999, 2018, A,
  • 6
  • [ 76656-18-3 ]
  • [ 827-61-2 ]
Reference: [1] Pharmaceutical Chemistry Journal, 1984, vol. 18, # 3, p. 161 - 164[2] Khimiko-Farmatsevticheskii Zhurnal, 1984, vol. 18, # 3, p. 297 - 300
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