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. : | 7321-93-9 | MDL No. : | MFCD00234054 |
Formula : | C5H4Cl2N2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | FBGVTWONYOCYGA-UHFFFAOYSA-N |
M.W : | 163.01 | Pubchem ID : | 595729 |
Synonyms : |
|
Num. heavy atoms : | 9 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 38.66 |
TPSA : | 38.91 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) : | -6.04 cm/s |
Log Po/w (iLOGP) : | 1.46 |
Log Po/w (XLOGP3) : | 1.76 |
Log Po/w (WLOGP) : | 1.98 |
Log Po/w (MLOGP) : | 1.02 |
Log Po/w (SILICOS-IT) : | 1.99 |
Consensus Log Po/w : | 1.64 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.45 |
Solubility : | 0.575 mg/ml ; 0.00353 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.19 |
Solubility : | 1.04 mg/ml ; 0.00639 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.89 |
Solubility : | 0.211 mg/ml ; 0.00129 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.8 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302+H312+H332-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 |
---|---|---|
73% | With sodium hydroxide; water; bromine In 1,4-dioxane at 0 - 25℃; for 18 h; | NaOH (6.60 g, 165 mmol) was dissolved in H2O (31 mL) and cooled in an ice bath. Bromine (2.08 mL, 40.6 mmol) was added dropwise and the yellow solution was stirred for 15 min. 4,6-Dichloro-nicotinamide (7.27 g, 38.1 mmol) in 1,4-dioxane (21 mL) was added dropwise to the bromine solution over 30 min. The reaction was allowed to warm slowly to 25° C. over 18 h. The volatiles were removed in vacuo and the resultant solution was diluted with brine and poured into EtOAc. The aqueous phase was separated and extracted twice with EtOAc. The organic layers were combined, dried (Na2SO4), decanted and concentrated to afford an orange oil. The resultant oil was purified on a 100 g SiO2 flash chromatography cartridge with 25 percent EtOAc-hexanes to afford 4,6-dichloro-pyridin-3-ylamine as a tan solid (4.54 g, 73percent). 30percent Aqueous H2O2 solution (29 mL) was cooled in an ice bath. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
77% | With sulfuric acid; dihydrogen peroxide In water at 0 - 25℃; for 18 h; | Fuming H2SO4 (13 mL) was added dropwise to the stirred vessel. In a separate flask, concentrated H2SO4 was added to 4,6-dichloro-pyridin-3-ylamine (4.54 g, 27.9 mmol) and stirred until complete dissolution occurred. The amine solution was then added to the H2O2/fuming H2SO4 solution, dropwise. The reaction was allowed to warm to 25° C. over 18 h. The yellow solution was poured over ice and neutralized by the slow addition of solid NaHCO3. The resultant aqueous solution was extracted three times with EtOAc and the combined organic layers were dried (Na2SO4), decanted and concentrated to afford 2,4-dichloro-5-nitro-pyridine as a yellow solid (4.13 g, 77percent). |
[ 91872-08-1 ]
2,4,6-Trichloropyridin-3-amine
Similarity: 0.83
[ 24484-99-9 ]
4,6-Dichloropyridine-2,3-diamine
Similarity: 0.82
[ 91872-08-1 ]
2,4,6-Trichloropyridin-3-amine
Similarity: 0.83
[ 24484-99-9 ]
4,6-Dichloropyridine-2,3-diamine
Similarity: 0.82
[ 1073182-86-1 ]
3-Amino-4,6-dichloropicolinonitrile
Similarity: 0.75
[ 91872-08-1 ]
2,4,6-Trichloropyridin-3-amine
Similarity: 0.83
[ 24484-99-9 ]
4,6-Dichloropyridine-2,3-diamine
Similarity: 0.82