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. : | 629655-23-8 | MDL No. : | MFCD07778466 |
Formula : | C5H3ClN2O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | RGJVVCCIZKLJRL-UHFFFAOYSA-N |
M.W : | 174.54 | Pubchem ID : | 45789635 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 40.09 |
TPSA : | 78.94 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.06 cm/s |
Log Po/w (iLOGP) : | 0.98 |
Log Po/w (XLOGP3) : | 1.84 |
Log Po/w (WLOGP) : | 1.35 |
Log Po/w (MLOGP) : | -0.7 |
Log Po/w (SILICOS-IT) : | -0.53 |
Consensus Log Po/w : | 0.59 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.42 |
Solubility : | 0.665 mg/ml ; 0.00381 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.12 |
Solubility : | 0.133 mg/ml ; 0.000762 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -1.44 |
Solubility : | 6.29 mg/ml ; 0.0361 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 3.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.01 |
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 |
---|---|---|
65% | With sodium acetate In N,N-dimethyl-formamide at 120℃; for 5 h; | To a solution of 2 , 4-dichloro-3-nitropyridine (100 g, 518 mmol) in N,iV-dimethylformamide (500 mL) was added sodium acetate (106 g, 1295 mmol) at room temperature. The mixture was stirred at 120°C for 5 hours. The reaction completion was confirmed by TLC, then the mixture was cooled to room temperature and diluted with water (500 mL) followed by aqueous 2N HC1 solution to adjust the pH < 4. The aqueous layer was extracted with ethyl acetate (5 x 750 mL) . The combined organic layers were washed with brine, dried over sodium sulfate and under vacuum to give a crude product. The crude product was triturated with water, and the resulting solid was collected by filtration, and dried under vacuum to give the title compound (63 g, 65percent). MS(ESI)m/z: 175.1 (M+l); XH NMR (400 MHz, DMSO-d6) : δ 7.10 (d, J = 6.0 Hz, 1H) , 8.25 (d, J = 5.6 Hz, 1H) , 13.10 (br s, 1H) . |
60% | With sodium acetate In N,N-dimethyl-formamide at 120℃; for 3 h; | [0715] To a solution of XIV-2 (10 g, 52.1 mmol) in DMF (60 mL) was added NaOAc (10.3 g, 125 mmol), the reaction mixture was stirred at 120° C. for 3 hrs. The mixture was cooled to rt and poured into water, extracted with EtOAc. Combined organic phase was washed with brine and concentrated under vacuum to afford the crude product. The residue was purified by column chromatography (PE:EA=1:1) to afford XIV-3 as a pale yellow solid (5.4 g, 60percent yield). 1HNMR (CD3OD, 300 MHz) δ 8.14 (d, J=6.0 Hz, 1H), 6.98 (d, J=6.0 Hz, 1H). |
60% | With sodium acetate In N,N-dimethyl-formamide at 120℃; for 3 h; | To a solution of XIV-2 (10 g, 52.1 mmol) in DMF (60 mL) was added NaOAc (10.3 g, 125 mmol), the reaction mixture was stirred at 120°C for 3 hrs. The mixture was cooled to rt and poured into water, extracted with EtOAc. Combined organic phase was washed with brine and concentrated under vacuum to afford the crude product. The residue was purified by column chromatography (PE:EA=1:1) to afford XIV-3 as a pale yellow solid (5.4 g, 60percent yield). ‘HNMR (CD3OD, 300MHz) ö 8.14 (d, J=6.0 Hz, 1H), 6.98 (d, J=6.0Hz, 1H). |
[ 6980-09-2 ]
2-Chloro-4-methoxy-3-nitropyridine
Similarity: 0.96
[ 179056-94-1 ]
2-Chloro-4-methoxy-6-methyl-3-nitropyridine
Similarity: 0.91
[ 1003711-55-4 ]
2-Chloro-5-methoxy-3-nitropyridine
Similarity: 0.87
[ 426463-05-0 ]
2-Chloro-5-iodo-3-nitropyridine
Similarity: 0.73
[ 89282-12-2 ]
4-Hydroxy-3-nitropyridin-2(1H)-one
Similarity: 0.67
[ 6980-09-2 ]
2-Chloro-4-methoxy-3-nitropyridine
Similarity: 0.96
[ 179056-94-1 ]
2-Chloro-4-methoxy-6-methyl-3-nitropyridine
Similarity: 0.91
[ 1003711-55-4 ]
2-Chloro-5-methoxy-3-nitropyridine
Similarity: 0.87
[ 6980-09-2 ]
2-Chloro-4-methoxy-3-nitropyridine
Similarity: 0.96
[ 179056-94-1 ]
2-Chloro-4-methoxy-6-methyl-3-nitropyridine
Similarity: 0.91
[ 1003711-55-4 ]
2-Chloro-5-methoxy-3-nitropyridine
Similarity: 0.87