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. : | 5382-49-0 | MDL No. : | MFCD00957087 |
Formula : | C10H11NO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ARNALYPZOYPNAF-UHFFFAOYSA-N |
M.W : | 177.20 | Pubchem ID : | 2779641 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.3 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 53.3 |
TPSA : | 49.33 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) : | -6.09 cm/s |
Log Po/w (iLOGP) : | 1.44 |
Log Po/w (XLOGP3) : | 1.82 |
Log Po/w (WLOGP) : | 1.17 |
Log Po/w (MLOGP) : | 0.44 |
Log Po/w (SILICOS-IT) : | 1.77 |
Consensus Log Po/w : | 1.33 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -2.36 |
Solubility : | 0.772 mg/ml ; 0.00436 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.48 |
Solubility : | 0.593 mg/ml ; 0.00334 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.65 |
Solubility : | 0.397 mg/ml ; 0.00224 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.59 |
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 |
---|---|---|
61% | for 18 h; Heating / reflux | l-Acetyl-1, 2,3, 4-tetrahydro-quinoline-6-carbonitrile (50 mmol) was refluxed in HC1 (8M) (150 mL) for 18h. The mixture was cooled and pH adjusted to approx. 3 with NaOH. The product precipitated and was removed by filtration, washed with water and dried. Yield: 61percent 1H NMR (D6-DMSO) : 1.79 (m, 2H); 2.68 (m, 2H) ; 3.23 (m, 2H); 5.45 (br, 1H) ; 6. 48 (d, 1H) ; 7.45-7. 50 (2H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
100% | at -78 - 20℃; for 6 h; | Example 24a; Pyridin-3-ylmethyl 6-(2-amino-5-(thiophen-2-yl)phenylcarbamoyl)-3,4-dihydroquino-line- l(2H)-carboxylate (216); Scheme 24; Step 1 : Methyl l,2,3,4-tetrahvdroquinoline-6-carboxylate (212); [0827] A mixture of 50percent potassium hydroxide in H2O (30 mL) and diethyl ether (100 mL), stirred at 0 0C, was treated portion- wise with solid iV-nitroso-jV-methyl urea (3.Og, 29.1 mmol).The reaction mixture was stirred for 30 min then transferred into a separatory funnel, the aqueous layer was discarded and the yellow etheral phase (diazomethane solution) was cooled to -78 0C in an Erlenmeyer flask. To a solution of acid 211 (1.Og, 5.65 mmol) in THF (100 mL), stirred at0 0C, was added the etheral solution of diazomethane (kept at -78 0C) drop wise. After the addition, the reaction mixture was stirred at 0 0C for 2 h then at room temperature for 4 h, and concentrated to give title compound 212 as a reddish solid (100percent yield).[0828] 1H NMR (DMSO-d6) δ (ppm): 7.47 to 7.45 (m, 2H), 6.63 (s, IH), 6.42 (d, J= 8.4 Hz,IH), 3.71 (s, 3H), 3.24-3.21 (m, 2H), 2.67 (t, J= 6.3 Hz, 2H), 1.80-1.74 (m, 2H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
45 g | at 0 - 20℃; for 12 h; | Step 1 Methyl 1,2,3,4-tetrahydroquinoline-6-carboxylate 1,2,3,4-tetrahydroquinoline-6-carboxylic acid (50 g, 282 mmol) was dissolved in MeOH (500 mL) in a 2 L flask, to which AcCl (100 mL) was added at 0° C., followed by stirring at room temperature for 12 hours. Upon completion of the reaction, the reaction mixture was concentrated under reduced pressure to give methyl 1,2,3,4-tetrahydroquinoline-6-carboxylate (45 g). |
[ 70639-77-9 ]
2-Oxo-1,2,3,4-tetrahydroquinoline-6-carboxylic acid
Similarity: 0.89
[ 88371-24-8 ]
2-Oxo-1,2,3,4-tetrahydroquinoline-7-carboxylic acid
Similarity: 0.89
[ 168899-63-6 ]
1-Methylindoline-4-carboxylic acid
Similarity: 0.89
[ 177478-49-8 ]
Methyl 1,2,3,4-tetrahydroquinoline-6-carboxylate
Similarity: 0.92
[ 70639-77-9 ]
2-Oxo-1,2,3,4-tetrahydroquinoline-6-carboxylic acid
Similarity: 0.89
[ 88371-24-8 ]
2-Oxo-1,2,3,4-tetrahydroquinoline-7-carboxylic acid
Similarity: 0.89
[ 88371-29-3 ]
2-Oxo-1,2,3,4-tetrahydroquinoline-5-carboxylic acid
Similarity: 0.88
[ 1000045-93-1 ]
Methyl 2-oxo-1,2,3,4-tetrahydroquinoline-7-carboxylate
Similarity: 0.82