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. : | 1201676-03-0 | MDL No. : | MFCD16658728 |
Formula : | C7H4Cl2N2O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | HCTXYCGMWHOAGN-UHFFFAOYSA-N |
M.W : | 203.03 g/mol | Pubchem ID : | 46899909 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.14 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 49.21 |
TPSA : | 41.99 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) : | -6.39 cm/s |
Log Po/w (iLOGP) : | 1.52 |
Log Po/w (XLOGP3) : | 1.62 |
Log Po/w (WLOGP) : | 1.1 |
Log Po/w (MLOGP) : | 1.11 |
Log Po/w (SILICOS-IT) : | 2.62 |
Consensus Log Po/w : | 1.59 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.49 |
Solubility : | 0.658 mg/ml ; 0.00324 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.11 |
Solubility : | 1.56 mg/ml ; 0.00769 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.75 |
Solubility : | 0.0358 mg/ml ; 0.000176 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.83 |
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 |
---|---|---|
86% | With ammonium hydroxide In tetrahydrofuran at 20℃; for 18 h; | A mixture of 3-bromomethyl-2,6-dichloroisonicotinic acid ethyl ester (13.4 g, 42.7 mmol), tetrahydrofuran (100 ml_), and ammonium hydroxide (300 ml. of 28-30percent ammonia) is stirred at room temperature for 18 h. The solvents are then removed by rotary evaporation. The nearly dry solid is treated with a small amount of water. The salmon-colored solid is isolated by filtration, washed with small amounts of water and then diethyl ether, and dried under vacuum. Filtration of the cooled filtrate yields additional salmon-colored solid (7.47g, 36.8 mmol, 86percent). MS(ESI) m/z 203.2 (M+1 ). 1H NMR (400 MHz, DMSOd6) δ ppm 9.29 (br. s., 1 H), 7.83 (s, 1 H), 4.45 (s, 2 H). |
[ 182224-71-1 ]
N-Benzyl-2,6-dichloroisonicotinamide
Similarity: 0.89
[ 287196-80-9 ]
2,6-Dichloro-4-(piperidin-1-ylcarbonyl)pyridine
Similarity: 0.84
[ 80194-83-8 ]
2-Chloro-N-phenylisonicotinamide
Similarity: 0.74
[ 113293-70-2 ]
2,6-Dichloroisonicotinaldehyde
Similarity: 0.71
[ 182224-71-1 ]
N-Benzyl-2,6-dichloroisonicotinamide
Similarity: 0.89
[ 287196-80-9 ]
2,6-Dichloro-4-(piperidin-1-ylcarbonyl)pyridine
Similarity: 0.84
[ 80194-83-8 ]
2-Chloro-N-phenylisonicotinamide
Similarity: 0.74
[ 1256811-82-1 ]
2-Chloro-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one
Similarity: 0.69
[ 40107-95-7 ]
1H-Pyrrolo[3,4-c]pyridin-3(2H)-one
Similarity: 0.69
[ 724726-05-0 ]
2-(2-Chloropyridin-4-yl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4(5H)-one
Similarity: 0.67
[ 136888-17-0 ]
5-Chloro-1H-pyrrolo[2,3-c]pyridin-2(3H)-one
Similarity: 0.65