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[ CAS No. 348-61-8 ] {[proInfo.proName]}

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Chemical Structure| 348-61-8
Chemical Structure| 348-61-8
Structure of 348-61-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 348-61-8 ]

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Product Details of [ 348-61-8 ]

CAS No. :348-61-8 MDL No. :MFCD00000304
Formula : C6H3BrF2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :YMQPKONILWWJQG-UHFFFAOYSA-N
M.W : 192.99 Pubchem ID :67675
Synonyms :

Calculated chemistry of [ 348-61-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 34.06
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
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) : -5.27 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.11
Log Po/w (XLOGP3) : 3.11
Log Po/w (WLOGP) : 3.57
Log Po/w (MLOGP) : 3.91
Log Po/w (SILICOS-IT) : 3.38
Consensus Log Po/w : 3.21

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.49
Solubility : 0.0626 mg/ml ; 0.000324 mol/l
Class : Soluble
Log S (Ali) : -2.78
Solubility : 0.321 mg/ml ; 0.00167 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.81
Solubility : 0.0298 mg/ml ; 0.000155 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.44

Safety of [ 348-61-8 ]

Signal Word:Danger Class:3
Precautionary Statements:P210-P233-P240-P241-P242-P243-P261-P264-P270-P271-P272-P273-P280-P301+P312+P330-P303+P361+P353-P304+P340+P312-P333+P313-P370+P378-P391-P403+P235-P501 UN#:1993
Hazard Statements:H225-H302+H332-H315-H317-H411 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 348-61-8 ]

* 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 [ 348-61-8 ]

[ 348-61-8 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 56309-94-5 ]
  • [ 348-61-8 ]
  • 4-[4-hydroxy-4-(3,4-difluorophenyl)cyclohexyl]cyclohexanone ethyleneacetal [ No CAS ]
YieldReaction ConditionsOperation in experiment
With ammonium chloride; magnesium; In tetrahydrofuran; a) A Grignard solution of 0.706 g of magnesium and 6.0 g of 1-bromo-3.4-difluorobenzene in 14 ml of tetrahydrofuran was treated dropwise at 0° C. within 30 minutes with a solution of 5.55 g of 8-(4-oxocyclohexyl)-1,4-dioxaspiro-[4.5]decane in 23 ml of tetrahydrofuran. The reaction mixture was stirred at room temperature for a further 2 hours Subsequently, the reaction mixture was treated with 39 ml of 10percent ammonium chloride solution while cooling and, then, extracted three times with diethyl ether. The organic phases where washed twice with 10percent sodium chloride solution, dried over sodium sulfate, filtered and concentrated. There were thus obtained 7.8 g of crude 1-(3,4-difluorophenyl)-4-(1,4-dioxa-8-spiro[4.5]decyl)cyclohexanol.
  • 2
  • [ 156353-01-4 ]
  • [ 348-61-8 ]
  • 4-(2,3-difluorobenzoyl)oxane [ No CAS ]
  • 4-(3,4-difluorobenzoyl)oxane [ No CAS ]
YieldReaction ConditionsOperation in experiment
37%; 14% Step 1: 4-(2,3-Difluorobenzoyl)oxaneA solution of 4-bromo-1,2-difluorobenzene (2.40 g, 12.4 mmol) in tetrahydrofuran (20 mL) in a RB flask was cooled to -78 C in a dry ice and acetone bath and treated slowly drop wise via syringe with nBuLi, 2.5 M in hexanes (4.97 mL, 12.4 mmol) and stirred for 20 mm in bath. The mixture was then treated with a solution of Nmethoxy-N-methyloxane-4-carboxamide (0.718 g, 4.15 mmol) in 2 mL of tetrahydrofuranvia syringe to give a light-brown solution. After 1 h, the mixture was quenched with sat. aq. NH4C1 and extracted into ethyl acetate. The organics were washed with water and brine, and the volatiles were concentrated to give an oil. Analysis by LCMS shows 2 isomeric products formed. The material was purified by silica gel colunm chromatography on an ISCO Companion (40 g silica gel column) and eluted with anEtOAc/hexane hexane gradient (0-50%). The fractions containing the major isomer were collected, and the volatiles were removed to give 4-(2,3-difluorobenzoyl)oxane (350 mg, 37%) as a colorless oil. ?H NMR (400MHz, CDC13) oe 7.54 (ddt, J7.9, 6.1, 1.7 Hz, 1H), 7.37(dtd,J=9.5, 8.0, 1.7 Hz, 1H), 7.20 (tdd,J8.1, 4.6, 1.4 Hz, 1H), 4.05 (dt,J11.4, 3.5 Hz, 2H), 3.55 (td,J=11.3, 2.9 Hz, 2H), 3.42-3.30 (m, 1H), 1.93-1.74 (m, 4H). Thefractions containing the minor isomer were collected, and the volatiles were removed to give 4-(3,4-difluorobenzoyl)oxane (130 mg, 14%) as a colorless oil. ?H NMR (400MHz, CDC13) oe 7.83-7.70 (m, 2H), 7.33-7.22 (m, 1H), 4.11-4.01 (m, 2H), 3.56 (td,J=11.6, 2.5 Hz, 2H), 3.43 (if, J=11.0, 4.0 Hz, 1H), 1.95-1.82 (m, 2H), 1.81-1.71 (m, 2H).
  • 3
  • [ 156353-01-4 ]
  • [ 348-61-8 ]
  • 4-(3,4-difluorobenzoyl)oxane [ No CAS ]
YieldReaction ConditionsOperation in experiment
32% Step 1: 4-(3,4-Difluorobenzoyl)oxaneTo a solution of 4-bromo-1,2-difluorobenzene (1.18 mL, 10.4 mmol) in dry THF (50 mL) was added isopropylmagnesium chloride (5.21 mL, 10.4 mmol) via syringe and then stirred at room temperature for 2 h. A etheral solution of N-methoxy-Nmethyloxane-4-carboxamide (1.64 g, 9.47 mmol) was added, and the reactin mixture was stirred at room temperature for 16 h. The reaction mixture was quenched with water (20mL) and extracted with ethyl acetate. The combined organic layers were washed with brine, dried over Na2SO4, and concentrated. The crude residue was also purified (24 g combiflash columiilcompound absorbed on silica, eluted at 10-15% EA in petroleum ether) to obtain 4-(3,4-difluorobenzoyl)oxane (700 mg, 32 %) as a colorless oil. ?H NMR (400MHz, CDC13) oe 7.83-7.70 (m, 2H), 7.33-7.22 (m, 1H), 4.11-4.01 (m, 2H), 3.56 (td,J=11.6, 2.5 Hz, 2H), 3.43 (tt,J=11.0, 4.0 Hz, 1H), 1.95-1.82 (m, 2H), 1.81-1.71 (m, 2H).
32% To a solution of 4-bromo-1,2-difluorobenzene (1.18 mL, 10.4 mmol) in dry THF (50 mL) was added isopropylmagnesium chloride (5.21 mL, 10.4 mmol) via syringe and then stirred at room temperature for 2 h. A etheral solution of <strong>[156353-01-4]N-methoxy-N-methyloxane-4-carboxamide</strong> (1.64 g, 9.47 mmol) was added, and the reactin mixture was stirred at room temperature for 16 h. The reaction mixture was quenched with water (20 mL) and extracted with ethyl acetate. The combined organic layers were washed with brine, dried over Na2SO4, and concentrated. The crude residue was also purified (24 g combiflash column/compound absorbed on silica, eluted at 10-5% EA in petroleum ether) to obtain 4-(3,4-difluorobenzoyl)oxane (700 mg, 32%) as a colorless oil. 1H NMR (400 MHz, CDCl3) delta 7.83-7.70 (m, 2H), 7.33-7.22 (m, 1H), 4.11-4.01 (m, 2H), 3.56 (td, J=11.6, 2.5 Hz, 2H), 3.43 (tt, J=11.0, 4.0 Hz, 1H), 1.95-1.82 (m, 2H), 1.81-1.71 (m, 2H).
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