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. : | 873107-98-3 | MDL No. : | MFCD11226772 |
Formula : | C6H3F3IN | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | GBAXFWLQMVBNMV-UHFFFAOYSA-N |
M.W : | 272.99 | Pubchem ID : | 45598118 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.17 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 41.96 |
TPSA : | 12.89 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) : | -6.25 cm/s |
Log Po/w (iLOGP) : | 1.94 |
Log Po/w (XLOGP3) : | 2.42 |
Log Po/w (WLOGP) : | 3.86 |
Log Po/w (MLOGP) : | 2.49 |
Log Po/w (SILICOS-IT) : | 3.34 |
Consensus Log Po/w : | 2.81 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.39 |
Solubility : | 0.11 mg/ml ; 0.000403 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.33 |
Solubility : | 1.27 mg/ml ; 0.00464 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.86 |
Solubility : | 0.0376 mg/ml ; 0.000138 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 1.9 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P301+P312-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 |
---|---|---|
87% | Stage #1: With hydrogenchloride; sodium nitrite In water at -5 - 5℃; for 0.166667 h; Stage #2: With potassium iodide In water at -5 - 10℃; |
Step 1: 5-iodo-2-(trifluoromethyl)pyridine [0251] A solution of 6-(trifluoromethyl)pyridin-3-amine (9.96 g, 0.062 mol) in 5N HC1 (70 mL) was cooled to -5°C and sodium nitrite (6.39 g, 0.093 mol) in 30 mL of water was added dropwise while maintaining the internal temperature below 5°C. After 10 min, KI (22.5 g, 0.136 mol) in 30 mL of water was added dropwise at -5°C while maintaining the internal temperature below 10°C over the course of the addition. The reaction mixture was warmed to rt and 250 mL of EtOAc was added. The pH of the aqueous layer was adjusted to 11 by the addition of 50 mL of 6N NaOH, the layers were separated, and the organic layer was washed with 120 mL of 0.3M Na2S203. The EtOAc layer was concentrated and the concentrate was purified by column chromatography over silica gel (hexane/ EtOAc =25/1) to afford the title compound as a white solid (14.6 g, 87percent). MS (ESI) calcd for C6H3F3IN: 273.0; found: 274.0[M+H]. 1H NMR (400 MHz, CDC13) δ 8.96 (s, 1H), 8.22 (d, J = 8.2 Hz, 1H), 7.47 (d, J = 8.2 Hz, 1H). |
87% | Stage #1: With hydrogenchloride; sodium nitrite In water at -5 - 5℃; for 0.166667 h; Stage #2: With potassium iodide In water at -5 - 20℃; |
A solution of 6—(triflucron’iethyi)pyridin—3—arnine (c.96 g. 0.062 moi) in sN HCI (70 mL) was cooled to -5°C and sodium nitrite (6.39 g, 0.093 mol) in 30 niL of water was added dtopwise \percent bile rnamtaanrng the internal temper ilure helms 5 C. \ftei 10 mm K (22 5 g 0 1 o mol) in 30 niL of water uac added dropi 1st at —5°C while inarntauung the inttrnaltemperature below 10 °C over the course of the addition. [he reaction mixture was warmed to rt and 250 mL of EtOAc was added. The pH of the aqueous layer was adjusted to 11 by the addition of So ml of ON ‘4aOH Ihe oiganic laser ws sepaiated and ashed ;kith 120 mL of 0 M \&S2O, Tin. EtOc laser was oncntrated and the onc,.entratc was purifitd b Lolumo chronwogiaphy O\ ei sdica gel he,.ane 1 ii) .c 2 I) to aifoid the title compound as a white solid (14.6 g, 87percent). MS (ES) ealcd for C6H3F31N: 273.0; found: 274.0 [M±HJ. ‘H NMR (400 MHz. CDCL) ii 8.96 (s. iS). 8.22 (d. J:::: 8.2 Hz, JHI, 7.47 (d. J 8.2 Hz, iii). |
[ 590371-73-6 ]
4-Iodo-2-(trifluoromethyl)pyridine
Similarity: 0.86
[ 1239462-10-2 ]
5-Iodo-2-(trifluoromethyl)pyridin-4-amine
Similarity: 0.85
[ 1620-71-9 ]
5-Methyl-2-(trifluoromethyl)pyridine
Similarity: 0.75
[ 1030632-94-0 ]
5-Ethyl-2-(trifluoromethyl)pyridine
Similarity: 0.74
[ 823221-95-0 ]
5-Chloro-4-iodo-2-(trifluoromethyl)pyridine
Similarity: 0.72
[ 590371-73-6 ]
4-Iodo-2-(trifluoromethyl)pyridine
Similarity: 0.86
[ 1239462-10-2 ]
5-Iodo-2-(trifluoromethyl)pyridin-4-amine
Similarity: 0.85
[ 1620-71-9 ]
5-Methyl-2-(trifluoromethyl)pyridine
Similarity: 0.75
[ 1030632-94-0 ]
5-Ethyl-2-(trifluoromethyl)pyridine
Similarity: 0.74
[ 823221-95-0 ]
5-Chloro-4-iodo-2-(trifluoromethyl)pyridine
Similarity: 0.72
[ 590371-73-6 ]
4-Iodo-2-(trifluoromethyl)pyridine
Similarity: 0.86
[ 1239462-10-2 ]
5-Iodo-2-(trifluoromethyl)pyridin-4-amine
Similarity: 0.85
[ 1620-71-9 ]
5-Methyl-2-(trifluoromethyl)pyridine
Similarity: 0.75
[ 1030632-94-0 ]
5-Ethyl-2-(trifluoromethyl)pyridine
Similarity: 0.74