Purity | Size | Price | VIP Price | USA Stock *0-1 Day | Global Stock *5-7 Days | Quantity | |||||
{[ item.p_purity ]} | {[ item.pr_size ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} | Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} {[ getRatePrice(item.pr_usd,1,item.mem_rate) ]} | {[ item.pr_usastock ]} | Inquiry - | {[ item.pr_chinastock ]} | Inquiry - |
* Storage: {[proInfo.prStorage]}
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
|
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 |
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 |
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 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
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 |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 3.27 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | Packing Group: | N/A |
GHS Pictogram: |
* 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.
Yield | Reaction Conditions | Operation 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). |
[ 24252-37-7 ]
Ethyl 1-methylpiperidine-4-carboxylate
Similarity: 0.76
[ 22766-68-3 ]
Ethyl quinuclidine-4-carboxylate
Similarity: 0.76
[ 22766-67-2 ]
Ethyl quinuclidine-4-carboxylate hydrochloride
Similarity: 0.74
[ 138007-24-6 ]
tert-Butyl piperidine-4-carboxylate
Similarity: 0.74
[ 24252-37-7 ]
Ethyl 1-methylpiperidine-4-carboxylate
Similarity: 0.76
[ 22766-68-3 ]
Ethyl quinuclidine-4-carboxylate
Similarity: 0.76
[ 1523606-44-1 ]
1-Oxa-6-azaspiro[3.5]nonane hemioxalate
Similarity: 0.75
[ 138007-24-6 ]
tert-Butyl piperidine-4-carboxylate
Similarity: 0.74
[ 22766-68-3 ]
Ethyl quinuclidine-4-carboxylate
Similarity: 0.76
[ 22766-67-2 ]
Ethyl quinuclidine-4-carboxylate hydrochloride
Similarity: 0.74
[ 40117-63-3 ]
Quinuclidine-4-carboxylic acid hydrochloride
Similarity: 0.60