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[ CAS No. 134364-69-5 ] {[proInfo.proName]}

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Chemical Structure| 134364-69-5
Chemical Structure| 134364-69-5
Structure of 134364-69-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 134364-69-5 ]

CAS No. :134364-69-5 MDL No. :MFCD01631562
Formula : C7H6F2O Boiling Point : -
Linear Structure Formula :- InChI Key :RDOGTTNFVLSBKG-UHFFFAOYSA-N
M.W : 144.12 Pubchem ID :2769344
Synonyms :

Calculated chemistry of [ 134364-69-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 32.85
TPSA : 9.23 ?2

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) : -5.59 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.97
Log Po/w (XLOGP3) : 2.24
Log Po/w (WLOGP) : 2.81
Log Po/w (MLOGP) : 2.67
Log Po/w (SILICOS-IT) : 2.67
Consensus Log Po/w : 2.47

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.52
Solubility : 0.432 mg/ml ; 0.003 mol/l
Class : Soluble
Log S (Ali) : -2.07
Solubility : 1.23 mg/ml ; 0.00852 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.06
Solubility : 0.126 mg/ml ; 0.000871 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.29

Safety of [ 134364-69-5 ]

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 [ 134364-69-5 ]

* 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 [ 134364-69-5 ]

[ 134364-69-5 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 134364-69-5 ]
  • [ 406482-22-2 ]
YieldReaction ConditionsOperation in experiment
With bromine; triethylamine; In dichloromethane; at 0 - 20℃; for 1.33333h; Step 2) 2.Og 3-Isobutoxy-4,5,6,6a-tetrahydro-3aH-pentalen-l -one was dissolved in 40 ml DCM. 2.47g Br2 was added drop wise and the mixture was stirred at rt for 20 min. The reaction mixture was cooled to O0C and 3.12 g TEA was slowly added. The cooling bath was removed and the mixture was stirred at rt for 1 h. Filtration and concentration gave a crude product which was purified on silica using 2% MeOH in DCM to produce 2.26 g l-Bromo-2,3-difluoro-4-methoxy-benzene.
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