Home Cart 0 Sign in  

[ CAS No. 65568-55-0 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 65568-55-0
Chemical Structure| 65568-55-0
Structure of 65568-55-0 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 65568-55-0 ]

Related Doc. of [ 65568-55-0 ]

Alternatived Products of [ 65568-55-0 ]

Product Details of [ 65568-55-0 ]

CAS No. :65568-55-0 MDL No. :MFCD08274771
Formula : C10H10F3NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :RJKBQTRDYFUQQY-UHFFFAOYSA-N
M.W : 233.19 Pubchem ID :12800885
Synonyms :

Calculated chemistry of [ 65568-55-0 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 4
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 51.93
TPSA : 52.32 Ų

Pharmacokinetics

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) : -5.27 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.72
Log Po/w (XLOGP3) : 3.45
Log Po/w (WLOGP) : 3.62
Log Po/w (MLOGP) : 2.64
Log Po/w (SILICOS-IT) : 2.41
Consensus Log Po/w : 2.77

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.47
Solubility : 0.0785 mg/ml ; 0.000337 mol/l
Class : Soluble
Log S (Ali) : -4.23
Solubility : 0.0137 mg/ml ; 0.0000589 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.41
Solubility : 0.0901 mg/ml ; 0.000386 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.75

Safety of [ 65568-55-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 65568-55-0 ]

* 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.

  • Upstream synthesis route of [ 65568-55-0 ]
  • Downstream synthetic route of [ 65568-55-0 ]

[ 65568-55-0 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 402-13-1 ]
  • [ 65568-55-0 ]
Reference: [1] Patent: US4060638, 1977, A,
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 65568-55-0 ]

Fluorinated Building Blocks

Chemical Structure| 117324-58-0

[ 117324-58-0 ]

Methyl 2-amino-5-(trifluoromethyl)benzoate

Similarity: 0.97

Chemical Structure| 61500-87-6

[ 61500-87-6 ]

Methyl 2-amino-4-(trifluoromethyl)benzoate

Similarity: 0.97

Chemical Structure| 22235-25-2

[ 22235-25-2 ]

Methyl 3-amino-5-(trifluoromethyl)benzoate

Similarity: 0.92

Chemical Structure| 64321-95-5

[ 64321-95-5 ]

Methyl 2-amino-3-(trifluoromethyl)benzoate

Similarity: 0.91

Chemical Structure| 167760-75-0

[ 167760-75-0 ]

Methyl 4-amino-3-(trifluoromethyl)benzoate

Similarity: 0.88

Aryls

Chemical Structure| 117324-58-0

[ 117324-58-0 ]

Methyl 2-amino-5-(trifluoromethyl)benzoate

Similarity: 0.97

Chemical Structure| 61500-87-6

[ 61500-87-6 ]

Methyl 2-amino-4-(trifluoromethyl)benzoate

Similarity: 0.97

Chemical Structure| 22235-25-2

[ 22235-25-2 ]

Methyl 3-amino-5-(trifluoromethyl)benzoate

Similarity: 0.92

Chemical Structure| 64321-95-5

[ 64321-95-5 ]

Methyl 2-amino-3-(trifluoromethyl)benzoate

Similarity: 0.91

Chemical Structure| 167760-75-0

[ 167760-75-0 ]

Methyl 4-amino-3-(trifluoromethyl)benzoate

Similarity: 0.88

Esters

Chemical Structure| 117324-58-0

[ 117324-58-0 ]

Methyl 2-amino-5-(trifluoromethyl)benzoate

Similarity: 0.97

Chemical Structure| 61500-87-6

[ 61500-87-6 ]

Methyl 2-amino-4-(trifluoromethyl)benzoate

Similarity: 0.97

Chemical Structure| 22235-25-2

[ 22235-25-2 ]

Methyl 3-amino-5-(trifluoromethyl)benzoate

Similarity: 0.92

Chemical Structure| 64321-95-5

[ 64321-95-5 ]

Methyl 2-amino-3-(trifluoromethyl)benzoate

Similarity: 0.91

Chemical Structure| 167760-75-0

[ 167760-75-0 ]

Methyl 4-amino-3-(trifluoromethyl)benzoate

Similarity: 0.88

Amines

Chemical Structure| 117324-58-0

[ 117324-58-0 ]

Methyl 2-amino-5-(trifluoromethyl)benzoate

Similarity: 0.97

Chemical Structure| 61500-87-6

[ 61500-87-6 ]

Methyl 2-amino-4-(trifluoromethyl)benzoate

Similarity: 0.97

Chemical Structure| 22235-25-2

[ 22235-25-2 ]

Methyl 3-amino-5-(trifluoromethyl)benzoate

Similarity: 0.92

Chemical Structure| 64321-95-5

[ 64321-95-5 ]

Methyl 2-amino-3-(trifluoromethyl)benzoate

Similarity: 0.91

Chemical Structure| 167760-75-0

[ 167760-75-0 ]

Methyl 4-amino-3-(trifluoromethyl)benzoate

Similarity: 0.88

Trifluoromethyls

Chemical Structure| 117324-58-0

[ 117324-58-0 ]

Methyl 2-amino-5-(trifluoromethyl)benzoate

Similarity: 0.97

Chemical Structure| 61500-87-6

[ 61500-87-6 ]

Methyl 2-amino-4-(trifluoromethyl)benzoate

Similarity: 0.97

Chemical Structure| 22235-25-2

[ 22235-25-2 ]

Methyl 3-amino-5-(trifluoromethyl)benzoate

Similarity: 0.92

Chemical Structure| 64321-95-5

[ 64321-95-5 ]

Methyl 2-amino-3-(trifluoromethyl)benzoate

Similarity: 0.91

Chemical Structure| 167760-75-0

[ 167760-75-0 ]

Methyl 4-amino-3-(trifluoromethyl)benzoate

Similarity: 0.88