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. : | 13362-78-2 | MDL No. : | MFCD00006448 |
Formula : | C12H10N2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | MGFJDEHFNMWYBD-OWOJBTEDSA-N |
M.W : | 182.22 | Pubchem ID : | 776222 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 57.4 |
TPSA : | 25.78 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.96 cm/s |
Log Po/w (iLOGP) : | 1.86 |
Log Po/w (XLOGP3) : | 2.05 |
Log Po/w (WLOGP) : | 2.43 |
Log Po/w (MLOGP) : | 1.41 |
Log Po/w (SILICOS-IT) : | 2.99 |
Consensus Log Po/w : | 2.15 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.76 |
Solubility : | 0.314 mg/ml ; 0.00172 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.22 |
Solubility : | 1.1 mg/ml ; 0.00603 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.26 |
Solubility : | 0.0101 mg/ml ; 0.0000552 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.8 |
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 |
---|---|---|
49% | With acetic acid; lithium diisopropyl amide In tetrahydrofuran at -70℃; for 24 h; Darkness; Reflux | 400μL (4.12mmol) of 4-picoline reacted with 3.0mL (4.32mmol) of LDA in THF (5mL) at −70°C. In the absence of light, 465mL (4.12mmol) of 4-piridincarboxyaldehyde was dropwise added with continuous stirring. After 24h of reflux in the presence of 10mL of acetic acid, the reaction mixture led to a yellow solution, from which a pale-yellow solid was separated by rotatory evaporation. The solid was purified employing column chromatography in analogous conditions to the ones previously mentioned (368mg, 49percent). 1H RMN (400MHz, CDCl3, δ): 8.62 (d, J=4Hz, 4H, Ar−H), 7.61 (d, J=4Hz, 4H, Ar−H), 7.55 (s, 2H, −CH=CH−). |
[ 74173-48-1 ]
4-Methyl-4'-vinyl-2,2'-bipyridine
Similarity: 0.75
[ 120277-39-6 ]
(E)-3-(Pyridin-3-yl)prop-2-en-1-ol
Similarity: 0.74
[ 118775-69-2 ]
3-Bromo-5-(prop-1-en-2-yl)pyridine
Similarity: 0.67