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. : | 1201187-18-9 | MDL No. : | MFCD15528775 |
Formula : | C7H2ClF3N2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | MXQLUANSPBCUGU-UHFFFAOYSA-N |
M.W : | 206.55 g/mol | Pubchem ID : | 58009884 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.14 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 38.96 |
TPSA : | 36.68 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) : | -5.84 cm/s |
Log Po/w (iLOGP) : | 1.54 |
Log Po/w (XLOGP3) : | 2.42 |
Log Po/w (WLOGP) : | 3.78 |
Log Po/w (MLOGP) : | 1.47 |
Log Po/w (SILICOS-IT) : | 2.99 |
Consensus Log Po/w : | 2.44 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.92 |
Solubility : | 0.248 mg/ml ; 0.0012 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.83 |
Solubility : | 0.304 mg/ml ; 0.00147 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.62 |
Solubility : | 0.0495 mg/ml ; 0.00024 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.99 |
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 |
---|---|---|
38% | at 110℃; for 5 h; | Intermediate 6; 2-chloro-4-(trifluoromethyl)nicotinonitrile; A mixture of 4-(trifluoromethyl)nicotinonitrile 1-oxide (10.5 g, 55.8 mmol) and POCl3 (51 mL, 558 mmol) was heated at 110 °C for 5 hours. After evaporation of excess POCl3, the residue was taken up in dichloromethane and washed successively with 5percent K2CO3 and water. The organic phase was then dried over Na2SO4, filtered and concentrated to give a mixture of the title compound and 6-chloro-4-(trifluoromethyl)nicotinonitrile. 1H NMR analysis of the crude material showed that the title compound was the major isomer (7:3 2- EPO <DP n="38"/>chloro:6-chloro). The isomers were separated by flash chromatography. The 6-chloro isomer was eluted first with 9:1 hexanes:Et3N. Eluting with dichloromethane gave the title compound as an orange oil (4.50 g, 38percent). |
[ 780802-36-0 ]
2-Chloro-4-methyl-5-(trifluoromethyl)pyridine
Similarity: 0.85
[ 13600-42-5 ]
2,6-Dichloro-4-(trifluoromethyl)nicotinonitrile
Similarity: 0.84
[ 13600-49-2 ]
6-Methyl-4-(trifluoromethyl)nicotinonitrile
Similarity: 0.82
[ 81565-18-6 ]
2-Chloro-4-(trifluoromethyl)pyridine
Similarity: 0.81
[ 1204296-03-6 ]
2-Chloro-4-(difluoromethyl)pyridine
Similarity: 0.77
[ 780802-36-0 ]
2-Chloro-4-methyl-5-(trifluoromethyl)pyridine
Similarity: 0.85
[ 13600-42-5 ]
2,6-Dichloro-4-(trifluoromethyl)nicotinonitrile
Similarity: 0.84
[ 81565-18-6 ]
2-Chloro-4-(trifluoromethyl)pyridine
Similarity: 0.81
[ 1204296-03-6 ]
2-Chloro-4-(difluoromethyl)pyridine
Similarity: 0.77
[ 1245913-20-5 ]
6-Chloro-2-(trifluoromethyl)nicotinonitrile
Similarity: 0.74
[ 13600-42-5 ]
2,6-Dichloro-4-(trifluoromethyl)nicotinonitrile
Similarity: 0.84
[ 13600-49-2 ]
6-Methyl-4-(trifluoromethyl)nicotinonitrile
Similarity: 0.82
[ 1245913-20-5 ]
6-Chloro-2-(trifluoromethyl)nicotinonitrile
Similarity: 0.74
[ 951624-83-2 ]
5-(Trifluoromethyl)nicotinonitrile
Similarity: 0.74
[ 39891-09-3 ]
2-Chloropyridine-5-acetonitrile
Similarity: 0.73
[ 780802-36-0 ]
2-Chloro-4-methyl-5-(trifluoromethyl)pyridine
Similarity: 0.85
[ 13600-42-5 ]
2,6-Dichloro-4-(trifluoromethyl)nicotinonitrile
Similarity: 0.84
[ 13600-49-2 ]
6-Methyl-4-(trifluoromethyl)nicotinonitrile
Similarity: 0.82
[ 81565-18-6 ]
2-Chloro-4-(trifluoromethyl)pyridine
Similarity: 0.81
[ 1245913-20-5 ]
6-Chloro-2-(trifluoromethyl)nicotinonitrile
Similarity: 0.74
[ 780802-36-0 ]
2-Chloro-4-methyl-5-(trifluoromethyl)pyridine
Similarity: 0.85
[ 13600-42-5 ]
2,6-Dichloro-4-(trifluoromethyl)nicotinonitrile
Similarity: 0.84
[ 13600-49-2 ]
6-Methyl-4-(trifluoromethyl)nicotinonitrile
Similarity: 0.82
[ 81565-18-6 ]
2-Chloro-4-(trifluoromethyl)pyridine
Similarity: 0.81
[ 1204296-03-6 ]
2-Chloro-4-(difluoromethyl)pyridine
Similarity: 0.77