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[ CAS No. 1481-63-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1481-63-6
Chemical Structure| 1481-63-6
Structure of 1481-63-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1481-63-6 ]

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Product Details of [ 1481-63-6 ]

CAS No. :1481-63-6 MDL No. :MFCD06659468
Formula : C6H2BrCl2F Boiling Point : -
Linear Structure Formula :- InChI Key :HNCWLJLWAVCZDM-UHFFFAOYSA-N
M.W : 243.89 Pubchem ID :11791393
Synonyms :

Calculated chemistry of [ 1481-63-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 44.12
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.97 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.37
Log Po/w (XLOGP3) : 3.97
Log Po/w (WLOGP) : 4.32
Log Po/w (MLOGP) : 4.63
Log Po/w (SILICOS-IT) : 4.24
Consensus Log Po/w : 3.9

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.3
Solubility : 0.0123 mg/ml ; 0.0000504 mol/l
Class : Moderately soluble
Log S (Ali) : -3.67
Solubility : 0.052 mg/ml ; 0.000213 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.77
Solubility : 0.00417 mg/ml ; 0.0000171 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.89

Safety of [ 1481-63-6 ]

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 [ 1481-63-6 ]

* 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 [ 1481-63-6 ]

[ 1481-63-6 ] Synthesis Path-Downstream   1~9

  • 1
  • [ 348-64-1 ]
  • [ 1481-63-6 ]
  • 2
  • [ 1435-48-9 ]
  • [ 1481-63-6 ]
  • 3
  • [ 1481-63-6 ]
  • [ 400-04-4 ]
  • 4
  • [ 1481-63-6 ]
  • [ 98-80-6 ]
  • 2,4-dichloro-5-fluorobiphenyl [ No CAS ]
YieldReaction ConditionsOperation in experiment
84% With potassium carbonate; In 5,5-dimethyl-1,3-cyclohexadiene; Example 5 20 mmol of <strong>[1481-63-6]2,4-dichloro-5-fluorobromobenzene</strong>, 180 mmol of phenylboronic acid, 240 mmol of potassium carbonate are heated with 0.1 mol % of trans-di-acetato-bis[o-(di-o-tolylphosphino)benzyl]dipalladium(II) in 300 ml of xylene for 16 hours at 130 C. The reaction solution is recrystallized after aqueous workup. Yield: 84% of 2,4-dichloro-5-fluorobiphenyl.
  • 5
  • [ 111-34-2 ]
  • [ 1481-63-6 ]
  • 1-(1-butoxy-vinyl)-2,4-dichloro-5-fluoro-benzene [ No CAS ]
  • 6
  • [ 1481-63-6 ]
  • [ 704-10-9 ]
  • 8
  • [ 1481-63-6 ]
  • [ 128593-93-1 ]
YieldReaction ConditionsOperation in experiment
In dichloromethane; ISOPROPYLAMIDE; EXAMPLE In a 500 ml three-necked flask equipped with reflux condenser and vane stirrer, 243.89 g (1 mol) of <strong>[1481-63-6]5-bromo-2,4-dichlorofluorobenzene</strong>, 80.61 g (0.9 mol) of copper(I) cyanide and 70 g (0.81 mol) of dimethylacetamide are initially introduced into the reaction vessel and heated to 150 C. The reaction suspension is maintained for a further 4 to 5 hours at this temperature with vigorous stirring. Subsequently, it is cooled to 40 C. to 50 C. and the precipitated salts are filtered off by suction. The filter cake is washed 3 times each with 50 ml of methylene chloride and the combined organic phases are fractionally distilled together with the mother liquor. In addition to 39.0 g of <strong>[1481-63-6]5-bromo-2,4-dichlorofluorobenzene</strong>, 127.6 g (80.1%) of 2,4-dichloro-5-fluorobenzonitrile are obtained, relative to reacted <strong>[1481-63-6]5-bromo-2,4-dichlorofluorobenzene</strong>, having a purity (GC) >98%.
  • 9
  • bis(phenylphosphino)ethane [ No CAS ]
  • [ 141-32-2 ]
  • [ 1481-63-6 ]
  • butyl 2,4-dichloro-5-fluorocinnamate [ No CAS ]
YieldReaction ConditionsOperation in experiment
86% With sodium acetate; triphenylphosphine;palladium diacetate; In dichloromethane; ISOPROPYLAMIDE; water; EXAMPLE 5 65.4 ml of butyl acrylate, 450 mg of palladium acetate, 1.075 g of triphenylphosphane, 0.815 g of bis(phenylphosphino)ethane and 20.15 g of sodium acetate are added to 50.0 g of <strong>[1481-63-6]1-bromo-2,4-dichloro-5-fluorobenzene</strong> under protecting gas and the mixture is dissolved in 100 ml of dimethylacetamide. The reaction mixture is boiled for 12 hours at 140-145 C. The mixture is then diluted with 200 ml of dichloromethane and washed twice by shaking with 100 ml of water. The organic phase is concentrated by a rotary evaporator. Yield: 86% of butyl 2,4-dichloro-5-fluorocinnamate.
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