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) ]} | {[ 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. : | 91246-26-3 | MDL No. : | MFCD09027609 |
Formula : | C11H15NO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | UPSZBLIRYUFEOF-UHFFFAOYSA-N |
M.W : | 177.24 g/mol | Pubchem ID : | 3869414 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.45 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 56.92 |
TPSA : | 21.26 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.21 cm/s |
Log Po/w (iLOGP) : | 2.36 |
Log Po/w (XLOGP3) : | 1.65 |
Log Po/w (WLOGP) : | 1.39 |
Log Po/w (MLOGP) : | 1.73 |
Log Po/w (SILICOS-IT) : | 2.48 |
Consensus Log Po/w : | 1.92 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.19 |
Solubility : | 1.15 mg/ml ; 0.00649 mol/l |
Class : | Soluble |
Log S (Ali) : | -1.71 |
Solubility : | 3.46 mg/ml ; 0.0195 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -3.45 |
Solubility : | 0.0626 mg/ml ; 0.000353 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.67 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-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 |
---|---|---|
29% | In 1-methyl-pyrrolidin-2-one; at 75℃; for 2h;Inert atmosphere; | 4.5.103 7-(3-(4-Methoxyphenyl)pyrrolidin-1-yl)-5-(pyridin-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine (62) 7-Chloro-5-(pyridin-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine 5k (100 mg, 0.43 mmol) was taken in NMP (2 mL) in a 50 mL round bottom flask under N2. To it was added <strong>[91246-26-3]3-(4-methoxyphenyl)pyrrolidine</strong> (92 mg, 0.52 mmol) and the reaction mixture was heated at 75 C for 2 h. The reaction mixture concentrated in vacuo and the resulting solid taken up in EtOAc and H2O, the organic layer was separated and the aqueous layer extracted with EtOAc (3 * 20 mL). The organic layers combined, washed with brine, dried over Na2SO4 and the solvent removed under reduced pressure. The crude was purified by flash chromatography on silica gel (100-200 mesh) using 3% MeOH-DCM as eluent to afford 62 as a light yellow solid (46 mg, 29%). M.P. 222-223 C. 1H NMR (400 MHz, CDCl3): delta 8.64-8.66 (m, 2H), 8.26 (s, 1H), 7.86 (t, J = 7.8 Hz, 1H), 7.36-7.39 (m, 1H), 7.23-7.26 (m, 3H), 6.91 (d, J = 8.5 Hz, 2H), 4.60 (m, 1H), 4.39 (m, 1H), 4.16 (m, 1H), 4.04 (m, 1H), 3.81 (s, 3H), 3.48-3.56 (m, 1H), 2.45-2.50 (m, 1H), 2.16-2.26 (m, 1H); 13C NMR (100 MHz, CDCl3): delta 160.0, 158.9, 158.0, 154.6, 154.5, 148.9, 148.3, 137.2, 132.0, 128.2, 125.0, 122.4, 114.3, 88.2, 55.5, 51.0, 43.3, 32.1, 22.8. LCMS (ESI) m/z 373.19. |
[ 38175-35-8 ]
3-(3-Methoxyphenyl)pyrrolidine
Similarity: 0.98
[ 91246-25-2 ]
3-(4-Methoxyphenyl)pyrrolidine hydrochloride
Similarity: 0.98
[ 1375081-87-0 ]
(R)-3-(4-Methoxyphenyl)pyrrolidine hydrochloride
Similarity: 0.98
[ 1375081-90-5 ]
(S)-3-(4-Methoxyphenyl)pyrrolidine hydrochloride
Similarity: 0.98
[ 1384268-83-0 ]
(R)-3-(3-Methoxyphenyl)pyrrolidine hydrochloride
Similarity: 0.96
[ 38175-35-8 ]
3-(3-Methoxyphenyl)pyrrolidine
Similarity: 0.98
[ 91246-25-2 ]
3-(4-Methoxyphenyl)pyrrolidine hydrochloride
Similarity: 0.98
[ 1375081-87-0 ]
(R)-3-(4-Methoxyphenyl)pyrrolidine hydrochloride
Similarity: 0.98
[ 1375081-90-5 ]
(S)-3-(4-Methoxyphenyl)pyrrolidine hydrochloride
Similarity: 0.98
[ 1384268-83-0 ]
(R)-3-(3-Methoxyphenyl)pyrrolidine hydrochloride
Similarity: 0.96
[ 38175-35-8 ]
3-(3-Methoxyphenyl)pyrrolidine
Similarity: 0.98
[ 91246-25-2 ]
3-(4-Methoxyphenyl)pyrrolidine hydrochloride
Similarity: 0.98
[ 1375081-87-0 ]
(R)-3-(4-Methoxyphenyl)pyrrolidine hydrochloride
Similarity: 0.98
[ 1375081-90-5 ]
(S)-3-(4-Methoxyphenyl)pyrrolidine hydrochloride
Similarity: 0.98
[ 1384268-83-0 ]
(R)-3-(3-Methoxyphenyl)pyrrolidine hydrochloride
Similarity: 0.96