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CAS No. : | 1134915-25-5 | MDL No. : | MFCD07371458 |
Formula : | C9H9ClF3NO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | SECHOAVQAILTSH-UHFFFAOYSA-N |
M.W : | 255.62 | Pubchem ID : | 24730353 |
Synonyms : |
2-(3-Trifluoromethylphenyl)glycine hydrochloride
|
Chemical Name : | 2-Amino-2-(3-(trifluoromethyl)phenyl)acetic acid hydrochloride |
Num. heavy atoms : | 16 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.22 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 6.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 52.66 |
TPSA : | 63.32 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 : | Yes |
Log Kp (skin permeation) : | -7.87 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | -0.01 |
Log Po/w (WLOGP) : | 3.42 |
Log Po/w (MLOGP) : | -0.11 |
Log Po/w (SILICOS-IT) : | 1.6 |
Consensus Log Po/w : | 0.98 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.5 |
Solubility : | 8.12 mg/ml ; 0.0318 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.87 |
Solubility : | 34.4 mg/ml ; 0.135 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.35 |
Solubility : | 1.13 mg/ml ; 0.00443 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.21 |
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 |
---|---|---|
99% | With hydrogenchloride In 1,4-dioxane at 20℃; | Example 95A Amino[3-(trifluoromethyl)phenyl]acetic acid hydrochloride A quantity of 1.00 g (3.13 mmol) of N-tert-butoxycarbonyl-2-(3-trifluoromethylphenyl)-DL-glycine was admixed with 15.7 ml of a 4N solution of hydrogen chloride in dioxane and stirred at RT overnight. The volatile components were removed on a rotary evaporator. The residue was dried in an HV. This gave 795 mg (99percent of theory) of the title compound. LC/MS [Method 2]: Rt=0.79 min; m/z=220 (M+H)+ |
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