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[ CAS No. 1134915-25-5 ] {[proInfo.proName]}

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Chemical Structure| 1134915-25-5
Chemical Structure| 1134915-25-5
Structure of 1134915-25-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1134915-25-5 ]

CAS No. :1134915-25-5 MDL No. :MFCD07371458
Formula : C9H9ClF3NO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :SECHOAVQAILTSH-UHFFFAOYSA-N
M.W : 255.62 Pubchem ID :24730353
Synonyms :
Chemical Name :2-Amino-2-(3-(trifluoromethyl)phenyl)acetic acid hydrochloride

Calculated chemistry of [ 1134915-25-5 ]      Expand+

Physicochemical Properties

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 ?2

Pharmacokinetics

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

Lipophilicity

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

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

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

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.21

Safety of [ 1134915-25-5 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1134915-25-5 ]

* 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.

  • Downstream synthetic route of [ 1134915-25-5 ]

[ 1134915-25-5 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 146621-92-3 ]
  • [ 1134915-25-5 ]
YieldReaction ConditionsOperation 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 <strong>[146621-92-3]N-tert-butoxycarbonyl-2-(3-trifluoromethylphenyl)-DL-glycine</strong> 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 (99% of theory) of the title compound. LC/MS [Method 2]: Rt=0.79 min; m/z=220 (M+H)+
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