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[ CAS No. 34779-65-2 ] {[proInfo.proName]}

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Chemical Structure| 34779-65-2
Chemical Structure| 34779-65-2
Structure of 34779-65-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 34779-65-2 ]

CAS No. :34779-65-2 MDL No. :MFCD00153288
Formula : C9H8F3NO Boiling Point : -
Linear Structure Formula :- InChI Key :RBYZOKNDDRTADS-UHFFFAOYSA-N
M.W : 203.16 Pubchem ID :2760752
Synonyms :

Calculated chemistry of [ 34779-65-2 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 44.12
TPSA : 43.09 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.42
Log Po/w (XLOGP3) : 1.62
Log Po/w (WLOGP) : 2.89
Log Po/w (MLOGP) : 2.29
Log Po/w (SILICOS-IT) : 2.35
Consensus Log Po/w : 2.11

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.24
Solubility : 1.17 mg/ml ; 0.00576 mol/l
Class : Soluble
Log S (Ali) : -2.14
Solubility : 1.48 mg/ml ; 0.00729 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.28
Solubility : 0.106 mg/ml ; 0.00052 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.51

Safety of [ 34779-65-2 ]

Signal Word:Warning Class:
Precautionary Statements:P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 34779-65-2 ]

* 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 [ 34779-65-2 ]

[ 34779-65-2 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 34779-65-2 ]
  • [ 1632006-28-0 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1.1: triethylamine; trichlorophosphate / 1,2-dichloro-ethane / 20 min / -10 °C 1.2: 1 h / 0 °C 2.1: 1,8-diazabicyclo[5.4.0]undec-7-ene; copper(I) oxide / 1,4-dioxane / 2 h / 100 °C / Inert atmosphere 3.1: tetraethylammonium bromide; sodium hydroxide / 1,2-dichloro-ethane / 3.5 h / 60 °C 4.1: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine; benzotriazol-1-ol / dichloromethane / 20 °C
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