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. : | 7037-49-2 | MDL No. : | MFCD02178380 |
Formula : | C8H17NO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | DBIMLJDSPUCGGY-UHFFFAOYSA-N |
M.W : | 143.23 | Pubchem ID : | 81497 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 1.0 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 46.33 |
TPSA : | 32.26 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) : | -6.77 cm/s |
Log Po/w (iLOGP) : | 2.01 |
Log Po/w (XLOGP3) : | 0.57 |
Log Po/w (WLOGP) : | 0.38 |
Log Po/w (MLOGP) : | 0.9 |
Log Po/w (SILICOS-IT) : | 1.54 |
Consensus Log Po/w : | 1.08 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.89 |
Solubility : | 18.5 mg/ml ; 0.129 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.82 |
Solubility : | 21.7 mg/ml ; 0.151 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.7 |
Solubility : | 2.83 mg/ml ; 0.0198 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.11 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H315-H319-H335 | 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 |
---|---|---|
98% | With hydrogenchloride; Adam’s catalyst; hydrogen In methanol; water for 46 h; Inert atmosphere | Under an atmosphere of argon platinum(IV)oxide (1.45 g, 6.4 mmol) was added to a solution of 16 (10.0 g, 72.89 mmol) in MeOH (110 mL) and 32percent hydrochloric acid (18 mL). The mixture was vigorously stirred under a low pressure of hydrogen (8 kPa) for 46 h. The major part of the catalyst was removed by filtration and the volatiles were removed under reduced pressure. The oily residue was taken up in 15percent aq NaOH (80 mL) and the product was extracted with CH2Cl2 (150 and 3 * 100 mL). The pooled extracts were washed with water (20 mL) and dried over Na2SO4. Evaporation of the volatiles and drying in vacuo yielded product 17 as a white crystalline, compact solid (10.3 g, 98percent) mp 58-60 °C. Rf = 0.2 (CH2Cl2/MeOH/28percent aq NH3 50:10:1). IR (Nujol) 3290, 1320 cm-1. 1H NMR (300 MHz, CD3OD) δ (ppm) 1.08-1.23 (m, 2H), 1.27-1.36 (m, 2H), 1.36-1.49 (m, 1H), 1.53-1.63 (m, 2H), 1.74 (br d, 2H, J ca 13.4 Hz), 2.59 (dt, 2H, J 12.4 2.6 Hz), 3.04 (td, 2H, J 12.4 2.9 Hz), 3.56 (t, 2H, J 6.6 Hz). 13C NMR (75 MHz, CD3OD) δ (ppm) 31.5, 34.8, 35.2, 38.0, 47.9, 64.0. MS (ESI, MeOH) m/z (percent) 287 (36) [2M+H]+, 144 (100) [M+H]+. C8H17NO (143.2). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
43% | With palladium 10% on activated carbon; hydrogen In acetic acid at 20℃; for 6 h; Inert atmosphere | General procedure: A solution of 3-(2’-pyridinyl)-2-propyn-1-ol (1a), or 3-(3’-pyridinyl)-2-propyn-1-ol (1b), or 3-(4’-pyridinyl)-2-propyn-1-ol (1c, 30 mg, 0.23 mmol, 1.0 eq) in AcOH (5.6 mL) was treated with 10percent Pd/C (1.2 g, 1.13 mmol, 5.0 eq) and hydrogenated at balloon pressure at room temperature. After stirring for 6 h at room temperature, the insoluble was separated by filtration through Celite eluting with MeOH and then washed with Et2O. The filtrate afforded 3-piperidin-2’-yl-propan-1-ol (2a) as a colorless solid (18.5 mg, 0.13 mmol, 57percent); |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
88% | at 20℃; for 2 h; | Preparation 144-(3-Aminopropyl)-piperidine-1-carboxylic acid tert-butyl ester(A). Preparation of 4-(3-hydroxypropyl)-piperidine-1-carboxylic acid tert-butyl ester; Di-tert-butyl dicarbonate (3.66 g, 16.8 mmol) is added to a stirred solution of 3-piperidin-4-yl-propan-1-ol (1.60 g, 11.2 mmol) in anhydrous dichloromethane (20 mL) at ambient temperature under nitrogen. The resultant mixture is allowed to stir for 2 hours. The mixture is directly subjected to chromatography purification on silica gel and eluted with MeOH in dichloromethane 0-3percent to give the title compound as a clear oil (2.40 g, 88percent yield). |
[ 297172-16-8 ]
(4-Methylpiperidin-4-yl)methanol
Similarity: 0.91
[ 90226-87-2 ]
(1-Ethylpiperidin-4-yl)methanol
Similarity: 0.88
[ 297172-16-8 ]
(4-Methylpiperidin-4-yl)methanol
Similarity: 0.91
[ 90226-87-2 ]
(1-Ethylpiperidin-4-yl)methanol
Similarity: 0.88
[ 297172-16-8 ]
(4-Methylpiperidin-4-yl)methanol
Similarity: 0.91
[ 90226-87-2 ]
(1-Ethylpiperidin-4-yl)methanol
Similarity: 0.88