Home Cart 0 Sign in  

[ CAS No. 90381-07-0 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 90381-07-0
Chemical Structure| 90381-07-0
Structure of 90381-07-0 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 90381-07-0 ]

Related Doc. of [ 90381-07-0 ]

Alternatived Products of [ 90381-07-0 ]

Product Details of [ 90381-07-0 ]

CAS No. :90381-07-0 MDL No. :MFCD03412204
Formula : C8H4ClF3O Boiling Point : -
Linear Structure Formula :- InChI Key :CVRLMVFONQYBOC-UHFFFAOYSA-N
M.W :208.57 Pubchem ID :17750758
Synonyms :

Calculated chemistry of [ 90381-07-0 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.84
TPSA : 17.07 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) : -5.51 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.87
Log Po/w (XLOGP3) : 2.9
Log Po/w (WLOGP) : 4.32
Log Po/w (MLOGP) : 3.08
Log Po/w (SILICOS-IT) : 3.65
Consensus Log Po/w : 3.17

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.17
Solubility : 0.141 mg/ml ; 0.000677 mol/l
Class : Soluble
Log S (Ali) : -2.92
Solubility : 0.251 mg/ml ; 0.00121 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.85
Solubility : 0.0291 mg/ml ; 0.00014 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.48

Safety of [ 90381-07-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H227-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 90381-07-0 ]

* 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 [ 90381-07-0 ]
  • Downstream synthetic route of [ 90381-07-0 ]

[ 90381-07-0 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 261763-21-7 ]
  • [ 90381-07-0 ]
YieldReaction ConditionsOperation in experiment
82% With pyridinium chlorochromate In diethyl ether; dichloromethane for 3 h; Dissolve (5-chloro-2-trifluoromethylphenyl)-methanol (347 mg, 1.66 mmol) in dichloromethane (10 mL). Add pyridinium chlorochromate (717 mg, 3.32 mmol) and stir for 2 h. Dilute with diethyl ether and stir for 1 h. Filter and concentrate. Chromatograph on silica gel eluting with 10percent ethyl acetate in hexane to give the title compound as a clear EPO <DP n="15"/>oil (285 mg, 82percent). 1HNMR (400 MHz, MeOH-d4) δ 10.33 (s, IH), 7.90 (s, IH), 7.69 (d, IH5 J = 8.4 Hz), 7.54 (d, IH, J = 8.4 Hz).
Reference: [1] Patent: WO2006/44454, 2006, A1, . Location in patent: Page/Page column 13-14
  • 2
  • [ 320-85-4 ]
  • [ 90381-07-0 ]
Reference: [1] Patent: US2180772, 1936, ,
  • 3
  • [ 7664-93-9 ]
  • [ 320-85-4 ]
  • [ 90381-07-0 ]
Reference: [1] Patent: US2180772, 1936, ,
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 90381-07-0 ]

Fluorinated Building Blocks

Chemical Structure| 60611-22-5

[ 60611-22-5 ]

2-Chloro-6-(trifluoromethyl)benzaldehyde

Similarity: 0.94

Chemical Structure| 34328-46-6

[ 34328-46-6 ]

4-Chloro-3-(trifluoromethyl)benzaldehyde

Similarity: 0.90

Chemical Structure| 82386-89-8

[ 82386-89-8 ]

2-Chloro-5-(trifluoromethyl)benzaldehyde

Similarity: 0.87

Chemical Structure| 83279-38-3

[ 83279-38-3 ]

3-Chloro-4-(trifluoromethyl)benzaldehyde

Similarity: 0.85

Chemical Structure| 93118-03-7

[ 93118-03-7 ]

2-Chloro-3-(trifluoromethyl)benzaldehyde

Similarity: 0.84

Aryls

Chemical Structure| 60611-22-5

[ 60611-22-5 ]

2-Chloro-6-(trifluoromethyl)benzaldehyde

Similarity: 0.94

Chemical Structure| 34328-46-6

[ 34328-46-6 ]

4-Chloro-3-(trifluoromethyl)benzaldehyde

Similarity: 0.90

Chemical Structure| 82386-89-8

[ 82386-89-8 ]

2-Chloro-5-(trifluoromethyl)benzaldehyde

Similarity: 0.87

Chemical Structure| 83279-38-3

[ 83279-38-3 ]

3-Chloro-4-(trifluoromethyl)benzaldehyde

Similarity: 0.85

Chemical Structure| 93118-03-7

[ 93118-03-7 ]

2-Chloro-3-(trifluoromethyl)benzaldehyde

Similarity: 0.84

Chlorides

Chemical Structure| 60611-22-5

[ 60611-22-5 ]

2-Chloro-6-(trifluoromethyl)benzaldehyde

Similarity: 0.94

Chemical Structure| 34328-46-6

[ 34328-46-6 ]

4-Chloro-3-(trifluoromethyl)benzaldehyde

Similarity: 0.90

Chemical Structure| 82386-89-8

[ 82386-89-8 ]

2-Chloro-5-(trifluoromethyl)benzaldehyde

Similarity: 0.87

Chemical Structure| 83279-38-3

[ 83279-38-3 ]

3-Chloro-4-(trifluoromethyl)benzaldehyde

Similarity: 0.85

Chemical Structure| 93118-03-7

[ 93118-03-7 ]

2-Chloro-3-(trifluoromethyl)benzaldehyde

Similarity: 0.84

Aldehydes

Chemical Structure| 60611-22-5

[ 60611-22-5 ]

2-Chloro-6-(trifluoromethyl)benzaldehyde

Similarity: 0.94

Chemical Structure| 34328-46-6

[ 34328-46-6 ]

4-Chloro-3-(trifluoromethyl)benzaldehyde

Similarity: 0.90

Chemical Structure| 82386-89-8

[ 82386-89-8 ]

2-Chloro-5-(trifluoromethyl)benzaldehyde

Similarity: 0.87

Chemical Structure| 83279-38-3

[ 83279-38-3 ]

3-Chloro-4-(trifluoromethyl)benzaldehyde

Similarity: 0.85

Chemical Structure| 93118-03-7

[ 93118-03-7 ]

2-Chloro-3-(trifluoromethyl)benzaldehyde

Similarity: 0.84

Trifluoromethyls

Chemical Structure| 60611-22-5

[ 60611-22-5 ]

2-Chloro-6-(trifluoromethyl)benzaldehyde

Similarity: 0.94

Chemical Structure| 34328-46-6

[ 34328-46-6 ]

4-Chloro-3-(trifluoromethyl)benzaldehyde

Similarity: 0.90

Chemical Structure| 82386-89-8

[ 82386-89-8 ]

2-Chloro-5-(trifluoromethyl)benzaldehyde

Similarity: 0.87

Chemical Structure| 83279-38-3

[ 83279-38-3 ]

3-Chloro-4-(trifluoromethyl)benzaldehyde

Similarity: 0.85

Chemical Structure| 93118-03-7

[ 93118-03-7 ]

2-Chloro-3-(trifluoromethyl)benzaldehyde

Similarity: 0.84