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[ CAS No. 51310-54-4 ] {[proInfo.proName]}

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Chemical Structure| 51310-54-4
Chemical Structure| 51310-54-4
Structure of 51310-54-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 51310-54-4 ]

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Product Details of [ 51310-54-4 ]

CAS No. :51310-54-4 MDL No. :MFCD04972104
Formula : C9H6F3N Boiling Point : No data available
Linear Structure Formula :- InChI Key :QFHVHZJGQWMBTE-UHFFFAOYSA-N
M.W : 185.15 Pubchem ID :10932124
Synonyms :

Calculated chemistry of [ 51310-54-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.11
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.3
TPSA : 15.79 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) : -5.32 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.74
Log Po/w (XLOGP3) : 2.97
Log Po/w (WLOGP) : 4.34
Log Po/w (MLOGP) : 2.61
Log Po/w (SILICOS-IT) : 3.48
Consensus Log Po/w : 3.03

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.31
Solubility : 0.0917 mg/ml ; 0.000495 mol/l
Class : Soluble
Log S (Ali) : -2.96
Solubility : 0.201 mg/ml ; 0.00108 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.17
Solubility : 0.0125 mg/ml ; 0.0000676 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.32

Safety of [ 51310-54-4 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H317-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 51310-54-4 ]

* 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 [ 51310-54-4 ]

[ 51310-54-4 ] Synthesis Path-Downstream   1~17

  • 1
  • [ 120-72-9 ]
  • [ 1184-76-5 ]
  • [ 51310-54-4 ]
  • [ 51310-55-5 ]
  • 2
  • [ 120-72-9 ]
  • [ 383-73-3 ]
  • [ 51310-54-4 ]
  • [ 51310-55-5 ]
  • 3
  • [ 17983-42-5 ]
  • [ 2314-97-8 ]
  • [ 120-72-9 ]
  • [ 51310-54-4 ]
  • [ 51310-55-5 ]
  • 4
  • N-[2-(bromomethyl)phenyl]-2,2,2-trifluoroacetimidoyl chloride [ No CAS ]
  • [ 51310-54-4 ]
  • 5
  • N-[2-(chloromethyl)phenyl]-2,2,2-trifluoroacetimidoyl chloride [ No CAS ]
  • [ 51310-54-4 ]
  • 6
  • [ 5344-90-1 ]
  • [ 51310-54-4 ]
  • 7
  • (Z)-2,2,2-trifluoro-N-(o-tolyl)acetimidoyl chloride [ No CAS ]
  • [ 51310-54-4 ]
  • 8
  • [ 95-53-4 ]
  • m-nitro-benzenesulfonyl chloride [ No CAS ]
  • [ 51310-54-4 ]
  • 9
  • [ 95-53-4 ]
  • 2.5.6.11.31-pentabromo-4-acetoxy-1.3-dimethyl-benzene [ No CAS ]
  • [ 51310-54-4 ]
  • 11
  • [ 51310-54-4 ]
  • [ 191533-64-9 ]
  • 12
  • [ 51310-54-4 ]
  • [ 103549-22-0 ]
  • 13
  • [ 51310-54-4 ]
  • 2-trifluoromethyl-indole-3-acetic acid [ No CAS ]
  • 14
  • [ 51310-54-4 ]
  • N-(2-(2-(trifluoromethyl)-1H-indol-3-yl)ethyl)acetamide [ No CAS ]
  • 15
  • [ 51310-54-4 ]
  • methyl 2-amino-3-(2-(trifluoromethyl)-1H-indol-3-yl)propanoate [ No CAS ]
  • 16
  • [ 51310-54-4 ]
  • methyl α-nitro-2-trifluoromethylindole-3-propanoate [ No CAS ]
  • 17
  • [ 51310-54-4 ]
  • 3-[2-(4-phenylpiperazin-1-yl)ethyl]-2-trifluoromethylindole [ No CAS ]
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