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. : | 26820-34-8 | MDL No. : | MFCD16877634 |
Formula : | C7H4ClN3O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | FVZWFEILQHGLRN-UHFFFAOYSA-N |
M.W : | 197.58 | Pubchem ID : | 13240382 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.14 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 47.75 |
TPSA : | 82.5 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.26 cm/s |
Log Po/w (iLOGP) : | 1.2 |
Log Po/w (XLOGP3) : | 1.76 |
Log Po/w (WLOGP) : | 1.82 |
Log Po/w (MLOGP) : | -0.36 |
Log Po/w (SILICOS-IT) : | 0.28 |
Consensus Log Po/w : | 0.94 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.45 |
Solubility : | 0.702 mg/ml ; 0.00355 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.11 |
Solubility : | 0.153 mg/ml ; 0.000776 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.5 |
Solubility : | 0.625 mg/ml ; 0.00316 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 3.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.23 |
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 |
---|---|---|
80% | at 100℃; for 20 h; | Phosphorus oxychloride (64 mL, 689 mmol) was added to 6-dimethyl-5-nitro-2-oxo- l,2-dihydropyridine-3-carbonitrile (19.5 g, 107 mmol). To this mixture, phosphorus pentachloride (20.81 g, 100 mmol) was added and reaction mixture was heated to 100 °C for 20 h. Reaction mixture was cooled and poured in ice-water mixture. The precipitate obtained was filtered washed with water and dried to obtain 2-chloro-6-methyl-5-nitronicotinonitrile. Yield: 80 percent; *H NMR (300 MHz, DMSO-d6): δ 10.45 (s, 1H), 2.77 (s, 3H); MS (ES): m z 198.1 (M+l). |
[ 93683-65-9 ]
6-Chloro-3-nitropicolinonitrile
Similarity: 0.87
[ 22280-56-4 ]
2-Chloro-3-methyl-5-nitropyridine
Similarity: 0.82
[ 1116136-63-0 ]
5-Chloro-3-nitro-1H-pyrrolo[3,2-b]pyridine
Similarity: 0.75
[ 93683-65-9 ]
6-Chloro-3-nitropicolinonitrile
Similarity: 0.87
[ 22280-56-4 ]
2-Chloro-3-methyl-5-nitropyridine
Similarity: 0.82
[ 1089330-68-6 ]
5-Methyl-3-nitropicolinonitrile
Similarity: 0.77
[ 1116136-63-0 ]
5-Chloro-3-nitro-1H-pyrrolo[3,2-b]pyridine
Similarity: 0.75
[ 93683-65-9 ]
6-Chloro-3-nitropicolinonitrile
Similarity: 0.87
[ 1089330-68-6 ]
5-Methyl-3-nitropicolinonitrile
Similarity: 0.77
[ 181123-11-5 ]
5-Chloro-2-cyano-3-nitropyridine
Similarity: 0.69
[ 28900-10-9 ]
2-Chloro-6-methylnicotinonitrile
Similarity: 0.69
[ 14237-71-9 ]
2-Chloro-4,6-dimethylnicotinonitrile
Similarity: 0.68
[ 93683-65-9 ]
6-Chloro-3-nitropicolinonitrile
Similarity: 0.87
[ 22280-56-4 ]
2-Chloro-3-methyl-5-nitropyridine
Similarity: 0.82
[ 1089330-68-6 ]
5-Methyl-3-nitropicolinonitrile
Similarity: 0.77