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Chemical Structure| 348-61-8 Chemical Structure| 348-61-8

Structure of 348-61-8

Chemical Structure| 348-61-8

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CAS No.: 348-61-8

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Product Details of [ 348-61-8 ]

CAS No. :348-61-8
Formula : C6H3BrF2
M.W : 192.99
SMILES Code : FC1=CC=C(Br)C=C1F
MDL No. :MFCD00000304
InChI Key :YMQPKONILWWJQG-UHFFFAOYSA-N
Pubchem ID :67675

Safety of [ 348-61-8 ]

GHS Pictogram:
Signal Word:Danger
Hazard Statements:H225-H302+H332-H315-H317-H411
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
Class:3
UN#:1993
Packing Group:Ⅱ

Computational Chemistry of [ 348-61-8 ] Show Less

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 ?

Topological Polar Surface Area: Calculated from
Ertl P. et al. 2000 J. Med. Chem.

0.0 ?2

Lipophilicity

Log Po/w (iLOGP)?

iLOGP: in-house physics-based method implemented from
Daina A et al. 2014 J. Chem. Inf. Model.

2.11
Log Po/w (XLOGP3)?

XLOGP3: Atomistic and knowledge-based method calculated by
XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry

3.11
Log Po/w (WLOGP)?

WLOGP: Atomistic method implemented from
Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.

3.57
Log Po/w (MLOGP)?

MLOGP: Topological method implemented from
Moriguchi I. et al. 1992 Chem. Pharm. Bull.
Moriguchi I. et al. 1994 Chem. Pharm. Bull.
Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.

3.91
Log Po/w (SILICOS-IT)?

SILICOS-IT: Hybrid fragmental/topological method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

3.38
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

3.21

Water Solubility

Log S (ESOL):?

ESOL: Topological method implemented from
Delaney JS. 2004 J. Chem. Inf. Model.

-3.49
Solubility 0.0626 mg/ml ; 0.000324 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble
Log S (Ali)?

Ali: Topological method implemented from
Ali J. et al. 2012 J. Chem. Inf. Model.

-2.78
Solubility 0.321 mg/ml ; 0.00167 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble
Log S (SILICOS-IT)?

SILICOS-IT: Fragmental method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

-3.81
Solubility 0.0298 mg/ml ; 0.000155 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble

Pharmacokinetics

GI absorption?

Gatrointestinal absorption: according to the white of the BOILED-Egg

 Low
BBB permeant?

BBB permeation: according to the yolk of the BOILED-Egg

 Yes
P-gp substrate?

P-glycoprotein substrate: SVM model built on 1033 molecules (training set)
and tested on 415 molecules (test set)
10-fold CV: ACC=0.72 / AUC=0.77
External: ACC=0.88 / AUC=0.94

 No
CYP1A2 inhibitor?

Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.83 / AUC=0.90
External: ACC=0.84 / AUC=0.91

 Yes
CYP2C19 inhibitor?

Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.80 / AUC=0.86
External: ACC=0.80 / AUC=0.87

 No
CYP2C9 inhibitor?

Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set)
and tested on 2075 molecules (test set)
10-fold CV: ACC=0.78 / AUC=0.85
External: ACC=0.71 / AUC=0.81

 No
CYP2D6 inhibitor?

Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set)
and tested on 1068 molecules (test set)
10-fold CV: ACC=0.79 / AUC=0.85
External: ACC=0.81 / AUC=0.87

 No
CYP3A4 inhibitor?

Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set)
and tested on 2579 molecules (test set)
10-fold CV: ACC=0.77 / AUC=0.85
External: ACC=0.78 / AUC=0.86

 No
Log Kp (skin permeation)?

Skin permeation: QSPR model implemented from
Potts RO and Guy RH. 1992 Pharm. Res.

-5.27 cm/s

Druglikeness

Lipinski?

Lipinski (Pfizer) filter: implemented from
Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev.
MW ≤ 500
MLOGP ≤ 4.15
N or O ≤ 10
NH or OH ≤ 5

 0.0
Ghose?

Ghose filter: implemented from
Ghose AK. et al. 1999 J. Comb. Chem.
160 ≤ MW ≤ 480
-0.4 ≤ WLOGP ≤ 5.6
40 ≤ MR ≤ 130
20 ≤ atoms ≤ 70

 None
Veber?

Veber (GSK) filter: implemented from
Veber DF. et al. 2002 J. Med. Chem.
Rotatable bonds ≤ 10
TPSA ≤ 140

 0.0
Egan?

Egan (Pharmacia) filter: implemented from
Egan WJ. et al. 2000 J. Med. Chem.
WLOGP ≤ 5.88
TPSA ≤ 131.6

 0.0
Muegge?

Muegge (Bayer) filter: implemented from
Muegge I. et al. 2001 J. Med. Chem.
200 ≤ MW ≤ 600
-2 ≤ XLOGP ≤ 5
TPSA ≤ 150
Num. rings ≤ 7
Num. carbon > 4
Num. heteroatoms > 1
Num. rotatable bonds ≤ 15
H-bond acc. ≤ 10
H-bond don. ≤ 5

 2.0
Bioavailability Score?

Abbott Bioavailability Score: Probability of F > 10% in rat
implemented from
Martin YC. 2005 J. Med. Chem.

0.55

Medicinal Chemistry

PAINS?

Pan Assay Interference Structures: implemented from
Baell JB. & Holloway GA. 2010 J. Med. Chem.

0.0 alert
Brenk?

Structural Alert: implemented from
Brenk R. et al. 2008 ChemMedChem

1.0 alert: heavy_metal
Leadlikeness?

Leadlikeness: implemented from
Teague SJ. 1999 Angew. Chem. Int. Ed.
250 ≤ MW ≤ 350
XLOGP ≤ 3.5
Num. rotatable bonds ≤ 7

 No; 1 violation:MW<1.0
Synthetic accessibility?

Synthetic accessibility score: from 1 (very easy) to 10 (very difficult)
based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties,
trained on 12'782'590 molecules and tested on 40 external molecules (r2 = 0.94)

 1.44

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   1~6

  • 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).
  • 4
  • [ 156353-01-4 ]
  • [ 348-61-8 ]
  • (3,4-difluorophenyl)(oxan-4-yl)methanol [ No CAS ]
  • 5
  • [ 156353-01-4 ]
  • [ 348-61-8 ]
  • 4-(2,3-difluorobenzoyl)oxane [ No CAS ]
YieldReaction ConditionsOperation in experiment
37% With n-butyllithium; In tetrahydrofuran; hexane; for 0.333333h;Cooling with acetone-dry ice; A 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 min in bath. The mixture was then treated with a solution of <strong>[156353-01-4]N-methoxy-N-methyloxane-4-carboxamide</strong> (0.718 g, 4.15 mmol) in 2 mL of tetrahydrofuran via syringe to give a light-brown solution. After 1 h, the mixture was quenched with sat. aq. NH4Cl 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 column chromatography on an ISCO Companion (40 g silica gel column) and eluted with an EtOAc/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. 1H NMR (400 MHz, CDCl3) delta 7.54 (ddt, J=7.9, 6.1, 1.7 Hz, 1H), 7.37 (dtd, J=9.5, 8.0, 1.7 Hz, 1H), 7.20 (tdd, J=8.1, 4.6, 1.4 Hz, 1H), 4.05 (dt, J=11.4, 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). The fractions 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. 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).
  • 6
  • [ 156353-01-4 ]
  • [ 348-61-8 ]
  • (2,3-difluorophenyl)(oxan-4-yl)methanol [ No CAS ]
 

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