Home Cart 0 Sign in  
X

[ CAS No. 327-21-9 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 327-21-9
Chemical Structure| 327-21-9
Chemical Structure| 327-21-9
Structure of 327-21-9 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 327-21-9 ]

Related Doc. of [ 327-21-9 ]

Alternatived Products of [ 327-21-9 ]

Product Details of [ 327-21-9 ]

CAS No. :327-21-9 MDL No. :MFCD09833401
Formula : C12H10F3NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :MIBFONNBTQRYGN-UHFFFAOYSA-N
M.W : 257.21 Pubchem ID :22311001
Synonyms :

Calculated chemistry of [ 327-21-9 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.25
Num. rotatable bonds : 4
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 59.39
TPSA : 42.09 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.39 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.44
Log Po/w (XLOGP3) : 3.49
Log Po/w (WLOGP) : 4.52
Log Po/w (MLOGP) : 2.63
Log Po/w (SILICOS-IT) : 3.75
Consensus Log Po/w : 3.36

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.74
Solubility : 0.0469 mg/ml ; 0.000182 mol/l
Class : Soluble
Log S (Ali) : -4.06
Solubility : 0.0226 mg/ml ; 0.0000878 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.66
Solubility : 0.00569 mg/ml ; 0.0000221 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.01

Safety of [ 327-21-9 ]

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:

Application In Synthesis of [ 327-21-9 ]

* 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 [ 327-21-9 ]
  • Downstream synthetic route of [ 327-21-9 ]

[ 327-21-9 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 327-21-9 ]
  • [ 107516-75-6 ]
Reference: [1] Journal of the American Chemical Society, 1957, vol. 79, p. 1745,1747
  • 2
  • [ 2261-08-7 ]
  • [ 327-21-9 ]
YieldReaction ConditionsOperation in experiment
5% With polyphosphoric acid In toluene for 6 h; Reflux A 1000 mL flask was charged with toluene(26 g, 94.8 mmol), (E) -ethyl-2- (2- (3- (trifluoromethyl) phenyl) hydrazano) propanoate synthesized in the above Step 1, Respectively. Then, polyphosphoric acid (150 g) was added thereto, followed by reflux reaction for 6 hours. When the reaction was completed, the reaction mixture was cooled to 50 °C. and only the toluene layer was separated, and then the separated toluene layer was concentrated under reduced pressure. Toluene (50 mL) was added to the solid formed and refluxed for 1 hour and then cooled to room temperature. Thereafter, the recrystallized solid was filtered to obtain ethyl-6- (trifluoromethyl) -1H-indole-2-carboxylate (1.25 g, 4.86 mmol, 5percent).
Reference: [1] Patent: KR101741956, 2017, B1, . Location in patent: Paragraph 0411; 0415-0417
  • 3
  • [ 312300-41-7 ]
  • [ 327-21-9 ]
Reference: [1] Organic Letters, 2016, vol. 18, # 15, p. 3586 - 3589
  • 4
  • [ 617-35-6 ]
  • [ 98-16-8 ]
  • [ 327-21-9 ]
Reference: [1] Journal of Organic Chemistry, 2018,
  • 5
  • [ 455-19-6 ]
  • [ 327-21-9 ]
Reference: [1] Organic Letters, 2016, vol. 18, # 15, p. 3586 - 3589
  • 6
  • [ 125772-85-2 ]
  • [ 327-21-9 ]
Reference: [1] Organic Letters, 2016, vol. 18, # 15, p. 3586 - 3589
  • 7
  • [ 2261-08-7 ]
  • [ 317-60-2 ]
  • [ 327-21-9 ]
Reference: [1] Journal of the American Chemical Society, 1957, vol. 79, p. 1745,1747
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 327-21-9 ]

Fluorinated Building Blocks

Chemical Structure| 1098340-27-2

[ 1098340-27-2 ]

Methyl 4-(trifluoromethyl)-1H-indole-2-carboxylate

Similarity: 0.93

Chemical Structure| 496946-78-2

[ 496946-78-2 ]

5-(Trifluoromethyl)-1H-indole-2-carboxylic acid

Similarity: 0.89

Chemical Structure| 348-32-3

[ 348-32-3 ]

Ethyl 4-fluoro-1H-indole-2-carboxylate

Similarity: 0.83

Chemical Structure| 348-36-7

[ 348-36-7 ]

Ethyl 5-fluoro-1H-indole-2-carboxylate

Similarity: 0.82

Chemical Structure| 348-37-8

[ 348-37-8 ]

Ethyl 6-fluoro-1H-indole-2-carboxylate

Similarity: 0.82

Esters

Chemical Structure| 1098340-27-2

[ 1098340-27-2 ]

Methyl 4-(trifluoromethyl)-1H-indole-2-carboxylate

Similarity: 0.93

Chemical Structure| 348-32-3

[ 348-32-3 ]

Ethyl 4-fluoro-1H-indole-2-carboxylate

Similarity: 0.83

Chemical Structure| 16382-15-3

[ 16382-15-3 ]

Ethyl 5-methylindole-2-carboxylate

Similarity: 0.83

Chemical Structure| 3770-50-1

[ 3770-50-1 ]

Ethyl indole-2-carboxylate

Similarity: 0.83

Chemical Structure| 348-37-8

[ 348-37-8 ]

Ethyl 6-fluoro-1H-indole-2-carboxylate

Similarity: 0.82

Trifluoromethyls

Chemical Structure| 1098340-27-2

[ 1098340-27-2 ]

Methyl 4-(trifluoromethyl)-1H-indole-2-carboxylate

Similarity: 0.93

Chemical Structure| 496946-78-2

[ 496946-78-2 ]

5-(Trifluoromethyl)-1H-indole-2-carboxylic acid

Similarity: 0.89

Chemical Structure| 415918-12-6

[ 415918-12-6 ]

Methyl 6-(trifluoromethyl)-1H-indole-3-carboxylate

Similarity: 0.76

Chemical Structure| 65568-55-0

[ 65568-55-0 ]

Ethyl 2-amino-4-trifluoromethylbenzoate

Similarity: 0.74

Chemical Structure| 22235-25-2

[ 22235-25-2 ]

Methyl 3-amino-5-(trifluoromethyl)benzoate

Similarity: 0.73

Related Parent Nucleus of
[ 327-21-9 ]

Indoles

Chemical Structure| 1098340-27-2

[ 1098340-27-2 ]

Methyl 4-(trifluoromethyl)-1H-indole-2-carboxylate

Similarity: 0.93

Chemical Structure| 496946-78-2

[ 496946-78-2 ]

5-(Trifluoromethyl)-1H-indole-2-carboxylic acid

Similarity: 0.89

Chemical Structure| 348-32-3

[ 348-32-3 ]

Ethyl 4-fluoro-1H-indole-2-carboxylate

Similarity: 0.83

Chemical Structure| 16382-15-3

[ 16382-15-3 ]

Ethyl 5-methylindole-2-carboxylate

Similarity: 0.83

Chemical Structure| 3770-50-1

[ 3770-50-1 ]

Ethyl indole-2-carboxylate

Similarity: 0.83