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. : | 1221171-98-7 | MDL No. : | MFCD22571789 |
Formula : | C7H4F3NO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | PGAJZMZZYBMULE-UHFFFAOYSA-N |
M.W : | 207.11 | Pubchem ID : | 49871140 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.14 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 7.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 37.88 |
TPSA : | 59.42 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.07 cm/s |
Log Po/w (iLOGP) : | 1.35 |
Log Po/w (XLOGP3) : | 2.11 |
Log Po/w (WLOGP) : | 2.94 |
Log Po/w (MLOGP) : | -0.46 |
Log Po/w (SILICOS-IT) : | 1.34 |
Consensus Log Po/w : | 1.46 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -2.57 |
Solubility : | 0.554 mg/ml ; 0.00268 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.99 |
Solubility : | 0.213 mg/ml ; 0.00103 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.03 |
Solubility : | 1.92 mg/ml ; 0.00929 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.88 |
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 |
---|---|---|
81% | With ammonium formate In methanol at 55℃; for 16 h; | 2-Trifluoromethoxy isonicotinic acid (44); At 25 0C, palladium (10percent on charcoal, 330 mg) was added with stirring to a solution of 2-chloro-6-trifluoromethoxy isonicotinic acid (43, 1.1 g, 4.55 mmol) and ammonium formate (574 mg, 9.1 mmol, 2 eq) in methanol (8 mL). The reaction mixture was stirred for 16 h at 55 0C before being filtrated under suction and the filtrate evaporated. The residue was partitioned between ethyl acetate (2x 15 mL) and 2.0 M hydrochloric acid(20 mL). The combined organic layers were dried over sodium sulfate before being evaporated to afford pure 2-trifluoromethoxy isonicotinic acid (44, 760 mg, 3.7 mmol,81percent) as a white powder; m.p. 149-152 0C.1H NMR (CD3OD, 300 MHz): δ = 8.39 (d, J = 5.1 Hz, 1 H), 7.77 (dd, J= 5.1, 1.0 Hz, 1H), 7.51 (d, J= 1.0 Hz, 1 H). - 19F NMR ((CD3)2CO, 282 MHz): δ = -57.6 - 13C NMR(CD3OD, 75 MHz): δ = 164.9, 157.2, 148.4, 143.3, 121.8, 120.3 (q, J= 260 Hz), 112.5. - C7H4F3NO3 (207): calcd. (percent) C 40.59, H 1.95, N 6.76; found C 40.28, H 2.21, N 6.67. |
[ 1211581-51-9 ]
2-(Difluoromethoxy)isonicotinic acid
Similarity: 0.97
[ 884495-30-1 ]
5-Fluoro-2-methoxyisonicotinic acid
Similarity: 0.77
[ 1522367-81-2 ]
6-(Difluoromethoxy)picolinic acid
Similarity: 0.75
[ 135900-33-3 ]
6-(Trifluoromethoxy)pyridin-3-amine
Similarity: 0.72
[ 898796-62-8 ]
5-(4-Trifluoromethoxyphenyl)-nicotinic acid
Similarity: 0.70
[ 1211581-51-9 ]
2-(Difluoromethoxy)isonicotinic acid
Similarity: 0.97
[ 853029-93-3 ]
2-Bromo-6-methoxyisonicotinic acid
Similarity: 0.79
[ 1211581-51-9 ]
2-(Difluoromethoxy)isonicotinic acid
Similarity: 0.97
[ 853029-93-3 ]
2-Bromo-6-methoxyisonicotinic acid
Similarity: 0.79
[ 6274-82-4 ]
2,6-Dimethoxyisonicotinic acid
Similarity: 0.78
[ 1211581-22-4 ]
2-Methoxy-3-methylisonicotinic acid
Similarity: 0.78
[ 135900-33-3 ]
6-(Trifluoromethoxy)pyridin-3-amine
Similarity: 0.72
[ 898796-62-8 ]
5-(4-Trifluoromethoxyphenyl)-nicotinic acid
Similarity: 0.70
[ 191595-63-8 ]
2-Hydroxy-6-trifluoromethylnicotinic acid
Similarity: 0.69
[ 131747-41-6 ]
2-(Trifluoromethyl)isonicotinic acid
Similarity: 0.65
[ 1221171-70-5 ]
2-Chloro-6-(trifluoromethoxy)pyridine
Similarity: 0.64
[ 1211581-51-9 ]
2-(Difluoromethoxy)isonicotinic acid
Similarity: 0.97
[ 853029-93-3 ]
2-Bromo-6-methoxyisonicotinic acid
Similarity: 0.79