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. : | 108130-10-5 | MDL No. : | MFCD21604262 |
Formula : | C9H9Cl2NO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | IZRKHJUVHZLWLL-UHFFFAOYSA-N |
M.W : | 234.08 | Pubchem ID : | 70700301 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.33 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 55.31 |
TPSA : | 39.19 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) : | -5.34 cm/s |
Log Po/w (iLOGP) : | 2.54 |
Log Po/w (XLOGP3) : | 3.36 |
Log Po/w (WLOGP) : | 2.87 |
Log Po/w (MLOGP) : | 2.11 |
Log Po/w (SILICOS-IT) : | 3.3 |
Consensus Log Po/w : | 2.84 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.53 |
Solubility : | 0.0695 mg/ml ; 0.000297 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.86 |
Solubility : | 0.0322 mg/ml ; 0.000138 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.13 |
Solubility : | 0.0172 mg/ml ; 0.0000736 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.11 |
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 |
---|---|---|
112 g | Stage #1: With potassium carbonate In N,N-dimethyl-formamide at 23℃; for 30 h; Stage #2: at 23℃; for 18 h; |
A mixture of 2,6-dichlor-4-methylpyridin-3-carboxylic acid (100 g, 485 mmol) and potassium carbonate (100 g, 728 mmol) in dimethylformamide (1.25 I) is stirred for 30 h at RT before ethyl iodide (59.5 ml, 728 mmol) is added and stirring is continued for 18 h. After completion of the reaction, water is added and the mixture is extracted with ethyl acetate (3x). The combined organic layers are washed with water (2x) and brine (1x), dried over magnesium sulphate and evaporated to dryness to yield 2,6-dichloro-4-methyl-pyridine-3-carboxylic acid ethyl ester (112 g), which was used without further purification. |
[ 1013648-04-8 ]
Methyl 2,6-dichloro-4-methylnicotinate
Similarity: 0.98
[ 137520-99-1 ]
Ethyl 2,6-dichloro-3-methylisonicotinate
Similarity: 0.94
[ 1604-14-4 ]
2,6-Dichloro-isonicotinic acid ethyl ester
Similarity: 0.87
[ 1013648-04-8 ]
Methyl 2,6-dichloro-4-methylnicotinate
Similarity: 0.98
[ 137520-99-1 ]
Ethyl 2,6-dichloro-3-methylisonicotinate
Similarity: 0.94
[ 1604-14-4 ]
2,6-Dichloro-isonicotinic acid ethyl ester
Similarity: 0.87
[ 339151-88-1 ]
Methyl 2-chloro-4,6-dimethylnicotinate
Similarity: 0.84
[ 1013648-04-8 ]
Methyl 2,6-dichloro-4-methylnicotinate
Similarity: 0.98
[ 137520-99-1 ]
Ethyl 2,6-dichloro-3-methylisonicotinate
Similarity: 0.94
[ 1604-14-4 ]
2,6-Dichloro-isonicotinic acid ethyl ester
Similarity: 0.87