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. : | 97760-76-4 | MDL No. : | MFCD09907719 |
Formula : | C9H7ClF3NO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | GVPVKKWXJXESIC-UHFFFAOYSA-N |
M.W : | 237.61 | Pubchem ID : | 13355511 |
Synonyms : |
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.22 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 51.05 |
TPSA : | 43.09 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) : | -6.02 cm/s |
Log Po/w (iLOGP) : | 1.82 |
Log Po/w (XLOGP3) : | 2.44 |
Log Po/w (WLOGP) : | 4.3 |
Log Po/w (MLOGP) : | 2.71 |
Log Po/w (SILICOS-IT) : | 3.15 |
Consensus Log Po/w : | 2.88 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.01 |
Solubility : | 0.23 mg/ml ; 0.000967 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.99 |
Solubility : | 0.244 mg/ml ; 0.00103 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.88 |
Solubility : | 0.031 mg/ml ; 0.000131 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.64 |
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 |
---|---|---|
75% | Stage #1: With ethanol; magnesium In tetrahydrofuranHeating / reflux Stage #2: for 3 h; Heating / reflux Stage #3: for 2.5 h; Heating / reflux |
b. 4-amino-3-chloro-5-trifluoromethyl-acetophenone To reaction flask 1.31g (0.0535mol) of magnesium turnings, 1.6ml of absolute ethanol and 0.12ml of carbon tetrachloride were added at room temperature.. Heated, 14.6ml of absolute tetrahydrofuran were added at such a rate that refluxing was maintained.. Under continued refluxing and stirring a mixture of 8.1ml(0.0534mol) of diethyl malonate, 4.8ml of absolute ethanol and 5.6ml of tetrahydrofuran was added dropwise over 1h, followed by reflux for 2h. 13.1g (0.051mol) 4-amino-3-chloro-5-trifluoromethyl-benzoyl chloride was dissolved in 43.5ml tetrahydrofuran, and was added dropwise to above reaction solution over 0.5h.. After added, continue to reflux for 2h.. After cooling to room temperature, 2N sulfuric acid were dropped to adjust PH to 2.. Organic phase was separated, evaporated under reduced pressure to obtain oil.. A mixture of 45.8ml of glacial acetic acid, 30.6ml of water and 5.7ml of concentrated sulfuric acid was added, refluxed with heating for 5h.. Evaporated under reduced pressure to remove solvent.. The solid obtained was dissolved in chloroform.. |
[ 62593-17-3 ]
2,4-Dichloro-6-(trifluoromethyl)aniline
Similarity: 0.80
[ 62476-58-8 ]
2-Chloro-3-(trifluoromethyl)aniline
Similarity: 0.76
[ 173676-59-0 ]
1-(2-Amino-5-chlorophenyl)-2,2,2-trifluoroethanone hydrochloride
Similarity: 0.76
[ 24279-39-8 ]
2,6-Dichloro-4-(trifluoromethyl)aniline
Similarity: 0.75
[ 69411-05-8 ]
3-Chloro-5-trifluoromethylaniline
Similarity: 0.74
[ 62593-17-3 ]
2,4-Dichloro-6-(trifluoromethyl)aniline
Similarity: 0.80
[ 79406-57-8 ]
1-(3-Amino-4-chlorophenyl)ethan-1-one
Similarity: 0.77
[ 62476-58-8 ]
2-Chloro-3-(trifluoromethyl)aniline
Similarity: 0.76
[ 173676-59-0 ]
1-(2-Amino-5-chlorophenyl)-2,2,2-trifluoroethanone hydrochloride
Similarity: 0.76
[ 24279-39-8 ]
2,6-Dichloro-4-(trifluoromethyl)aniline
Similarity: 0.75
[ 62593-17-3 ]
2,4-Dichloro-6-(trifluoromethyl)aniline
Similarity: 0.80
[ 79406-57-8 ]
1-(3-Amino-4-chlorophenyl)ethan-1-one
Similarity: 0.77
[ 62476-58-8 ]
2-Chloro-3-(trifluoromethyl)aniline
Similarity: 0.76
[ 173676-59-0 ]
1-(2-Amino-5-chlorophenyl)-2,2,2-trifluoroethanone hydrochloride
Similarity: 0.76
[ 24279-39-8 ]
2,6-Dichloro-4-(trifluoromethyl)aniline
Similarity: 0.75
[ 79406-57-8 ]
1-(3-Amino-4-chlorophenyl)ethan-1-one
Similarity: 0.77
[ 173676-59-0 ]
1-(2-Amino-5-chlorophenyl)-2,2,2-trifluoroethanone hydrochloride
Similarity: 0.76
[ 37148-48-4 ]
4'-Amino-3',5'-dichloroacetophenone
Similarity: 0.75
[ 1685-19-4 ]
1-(2-Amino-5-chlorophenyl)ethanone
Similarity: 0.75
[ 129322-81-2 ]
1-(2-Chloro-4-(trifluoromethyl)phenyl)ethanone
Similarity: 0.73
[ 62593-17-3 ]
2,4-Dichloro-6-(trifluoromethyl)aniline
Similarity: 0.80
[ 79406-57-8 ]
1-(3-Amino-4-chlorophenyl)ethan-1-one
Similarity: 0.77
[ 62476-58-8 ]
2-Chloro-3-(trifluoromethyl)aniline
Similarity: 0.76
[ 173676-59-0 ]
1-(2-Amino-5-chlorophenyl)-2,2,2-trifluoroethanone hydrochloride
Similarity: 0.76
[ 24279-39-8 ]
2,6-Dichloro-4-(trifluoromethyl)aniline
Similarity: 0.75
[ 62593-17-3 ]
2,4-Dichloro-6-(trifluoromethyl)aniline
Similarity: 0.80
[ 62476-58-8 ]
2-Chloro-3-(trifluoromethyl)aniline
Similarity: 0.76
[ 173676-59-0 ]
1-(2-Amino-5-chlorophenyl)-2,2,2-trifluoroethanone hydrochloride
Similarity: 0.76
[ 24279-39-8 ]
2,6-Dichloro-4-(trifluoromethyl)aniline
Similarity: 0.75
[ 69411-05-8 ]
3-Chloro-5-trifluoromethylaniline
Similarity: 0.74