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. : | 5649-36-5 | MDL No. : | MFCD04117975 |
Formula : | C10H11N | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | IVEOPBYBMLADDC-UHFFFAOYSA-N |
M.W : | 145.20 | Pubchem ID : | 138551 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.2 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 0.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 48.23 |
TPSA : | 15.79 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) : | -5.19 cm/s |
Log Po/w (iLOGP) : | 1.99 |
Log Po/w (XLOGP3) : | 2.81 |
Log Po/w (WLOGP) : | 2.78 |
Log Po/w (MLOGP) : | 2.19 |
Log Po/w (SILICOS-IT) : | 3.48 |
Consensus Log Po/w : | 2.65 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.12 |
Solubility : | 0.111 mg/ml ; 0.000766 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.8 |
Solubility : | 0.231 mg/ml ; 0.00159 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.04 |
Solubility : | 0.0134 mg/ml ; 0.0000923 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.21 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338-P310 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-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 |
---|---|---|
15% | With copper diacetate; palladium diacetate In dimethyl sulfoxide at 90℃; for 18 h; Sealed tube | Syn th es is of 2,6-Dimethyl-1H-indole (VI): In a s ealed tube, a mixture of m-toludine (5.00 g, 0.046 mol), anhydrous copper (II) acetate (18.6 g, 0.093 mol), palladium (II) acetate (0.208 g, 0.930 mmol) and acetone (25 mL) in dimethylsulfoxide (25 mL) w as heated at 90 °C for 18 15 h. After cooling to room temperature, the reaction mixture was poured into cold w ater and then extracted with ethyl acetate (2 x 250 mL). The organic layer was separated and then washed with water and brine. The organic layer w as dried over anhydrous sodium s ulfate and then concentrated under reduced pressure to afford the crude product mixture, which was purified by column chromatography on (100-200 mesh) silica gel using an ethyl 20 acetate/hexane gradient to afford compound VI (1.0 g, 15percent). 1H NMR (400 MH z, CDCl3): δ 10.70 (s, 1 H), 7.23 (d, J= 8.00 Hz ,1H ), 7.02 (s , 1 H), 6.72 (d, J= 7.8 H z, 1 H), 6.01 (s, 1 H), 2.34 (s, 6H); MS (ESI, positive mode) m /z 146 (M H+). |