Home Cart 0 Sign in  

[ CAS No. 175278-21-4 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 175278-21-4
Chemical Structure| 175278-21-4
Structure of 175278-21-4 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 175278-21-4 ]

Related Doc. of [ 175278-21-4 ]

Alternatived Products of [ 175278-21-4 ]

Product Details of [ 175278-21-4 ]

CAS No. :175278-21-4 MDL No. :MFCD00203986
Formula : C9H5F3O5 Boiling Point : -
Linear Structure Formula :- InChI Key :VVTIYBRREAGBBA-UHFFFAOYSA-N
M.W : 250.13 Pubchem ID :2777354
Synonyms :

Calculated chemistry of [ 175278-21-4 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.11
Num. rotatable bonds : 4
Num. H-bond acceptors : 8.0
Num. H-bond donors : 2.0
Molar Refractivity : 47.04
TPSA : 83.83 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.5 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.06
Log Po/w (XLOGP3) : 1.87
Log Po/w (WLOGP) : 3.24
Log Po/w (MLOGP) : 1.4
Log Po/w (SILICOS-IT) : 1.3
Consensus Log Po/w : 1.77

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.57
Solubility : 0.679 mg/ml ; 0.00272 mol/l
Class : Soluble
Log S (Ali) : -3.25
Solubility : 0.14 mg/ml ; 0.00056 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.78
Solubility : 4.18 mg/ml ; 0.0167 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.89

Safety of [ 175278-21-4 ]

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

Application In Synthesis of [ 175278-21-4 ]

* 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 [ 175278-21-4 ]

[ 175278-21-4 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 123-75-1 ]
  • [ 175278-21-4 ]
  • [ 446026-36-4 ]
YieldReaction ConditionsOperation in experiment
With 4-methyl-morpholine; 1,1'-carbonyldiimidazole In <i>N</i>-methyl-acetamide; ethanol 17.a a. a. 3-trifluoromethoxy-4-(pyrrolidin-1-yl-carbonyl)-benzoic acid 1.8 g of carbonyldiimidazole (15.6 mmol) and 2.5 ml of N-methylmorpholine (22.7 mmol) are added to a solution of 2.5 g of 2-(trifluoromethoxy)-terephthalic acid (19 mmol) in 40 ml of dimethylformamide at ambient temperature. After 10 minutes 1.3 ml of pyrrolidine (15.6 mmol) are added dropwise. The reaction mixture is stirred for 3 days at ambient temperature, then stirred into ice water, adjusted to pH 4 with 1 N hydrochloric acid and extracted 3* with 100 ml of ethyl acetate. The combined organic phases are washed with saline solution, dried and evaporated down. The crude product is purified on silica gel, eluding initially with dichloromethane, then with dichloromethane/ethanol 50:1, 25:1, 19:1 and 9:1. The uniform fractions are combined and evaporated down. Yield: 90 mg (3% of theoretical), Rf value: 0.27 (silica gel; dichloromethane/ethanol=9:1)
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 175278-21-4 ]

Fluorinated Building Blocks

Chemical Structure| 1979-29-9

[ 1979-29-9 ]

2-(Trifluoromethoxy)benzoic acid

Similarity: 0.98

Chemical Structure| 1014-81-9

[ 1014-81-9 ]

3-(Trifluoromethoxy)benzoic acid

Similarity: 0.93

Chemical Structure| 148438-00-0

[ 148438-00-0 ]

Methyl 3-(trifluoromethoxy)benzoate

Similarity: 0.92

Chemical Structure| 330-12-1

[ 330-12-1 ]

4-(Trifluoromethoxy)benzoic acid

Similarity: 0.91

Chemical Structure| 4837-19-8

[ 4837-19-8 ]

3-(Difluoromethoxy)benzoic acid

Similarity: 0.90

Aryls

Chemical Structure| 1979-29-9

[ 1979-29-9 ]

2-(Trifluoromethoxy)benzoic acid

Similarity: 0.98

Chemical Structure| 1014-81-9

[ 1014-81-9 ]

3-(Trifluoromethoxy)benzoic acid

Similarity: 0.93

Chemical Structure| 148438-00-0

[ 148438-00-0 ]

Methyl 3-(trifluoromethoxy)benzoate

Similarity: 0.92

Chemical Structure| 330-12-1

[ 330-12-1 ]

4-(Trifluoromethoxy)benzoic acid

Similarity: 0.91

Chemical Structure| 4837-19-8

[ 4837-19-8 ]

3-(Difluoromethoxy)benzoic acid

Similarity: 0.90

Ethers

Chemical Structure| 1979-29-9

[ 1979-29-9 ]

2-(Trifluoromethoxy)benzoic acid

Similarity: 0.98

Chemical Structure| 1014-81-9

[ 1014-81-9 ]

3-(Trifluoromethoxy)benzoic acid

Similarity: 0.93

Chemical Structure| 148438-00-0

[ 148438-00-0 ]

Methyl 3-(trifluoromethoxy)benzoate

Similarity: 0.92

Chemical Structure| 330-12-1

[ 330-12-1 ]

4-(Trifluoromethoxy)benzoic acid

Similarity: 0.91

Chemical Structure| 4837-19-8

[ 4837-19-8 ]

3-(Difluoromethoxy)benzoic acid

Similarity: 0.90

Carboxylic Acids

Chemical Structure| 1979-29-9

[ 1979-29-9 ]

2-(Trifluoromethoxy)benzoic acid

Similarity: 0.98

Chemical Structure| 1014-81-9

[ 1014-81-9 ]

3-(Trifluoromethoxy)benzoic acid

Similarity: 0.93

Chemical Structure| 330-12-1

[ 330-12-1 ]

4-(Trifluoromethoxy)benzoic acid

Similarity: 0.91

Chemical Structure| 4837-19-8

[ 4837-19-8 ]

3-(Difluoromethoxy)benzoic acid

Similarity: 0.90

Chemical Structure| 4837-20-1

[ 4837-20-1 ]

4-(Difluoromethoxy)benzoic acid

Similarity: 0.88

Trifluoromethyls

Chemical Structure| 1979-29-9

[ 1979-29-9 ]

2-(Trifluoromethoxy)benzoic acid

Similarity: 0.98

Chemical Structure| 1014-81-9

[ 1014-81-9 ]

3-(Trifluoromethoxy)benzoic acid

Similarity: 0.93

Chemical Structure| 148438-00-0

[ 148438-00-0 ]

Methyl 3-(trifluoromethoxy)benzoate

Similarity: 0.92

Chemical Structure| 330-12-1

[ 330-12-1 ]

4-(Trifluoromethoxy)benzoic acid

Similarity: 0.91

Chemical Structure| 94651-33-9

[ 94651-33-9 ]

2-(Trifluoromethoxy)benzaldehyde

Similarity: 0.88