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[ CAS No. 117358-51-7 ] {[proInfo.proName]}

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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 117358-51-7
Chemical Structure| 117358-51-7
Structure of 117358-51-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 117358-51-7 ]

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Product Details of [ 117358-51-7 ]

CAS No. :117358-51-7 MDL No. :MFCD00797323
Formula : C7H6F2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :YISYUYYETHYYMD-UHFFFAOYSA-N
M.W : 128.12 Pubchem ID :2778329
Synonyms :

Calculated chemistry of [ 117358-51-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 31.32
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
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) : -5.31 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.09
Log Po/w (XLOGP3) : 2.49
Log Po/w (WLOGP) : 3.11
Log Po/w (MLOGP) : 3.48
Log Po/w (SILICOS-IT) : 3.15
Consensus Log Po/w : 2.86

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.7
Solubility : 0.258 mg/ml ; 0.00201 mol/l
Class : Soluble
Log S (Ali) : -2.14
Solubility : 0.939 mg/ml ; 0.00733 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.3
Solubility : 0.0638 mg/ml ; 0.000498 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 117358-51-7 ]

Signal Word:Danger Class:3
Precautionary Statements:P210-P240-P241-P242-P243-P261-P264-P271-P280-P302+P352-P303+P361+P353-P304+P340-P305+P351+P338-P312-P332+P313-P337+P313-P362-P370+P378-P403+P233-P403+P235-P405-P501 UN#:1993
Hazard Statements:H225-H315-H319-H335 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 117358-51-7 ]

* 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 [ 117358-51-7 ]

[ 117358-51-7 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 117358-51-7 ]
  • [ 68-12-2 ]
  • [ 1201597-22-9 ]
YieldReaction ConditionsOperation in experiment
90% To a solution of 1,3-difluoro-S-methylbenzene (10.2g, 80mmol ) in anhydrous ether ( 80 mL ) was added n-BuLi (2.5 M solution in hexane, 48 ml, 120 mmol) over a 20 min period while the internal temperature was maintained at around -5OC. After stirring at that temperature for 1.5hr, DMF (14.6g, 200mmol) was added over a 20 min period. After stirring at the same temperature for an additional 1.5 h, the reaction mixture was slowly poured into IN aqueous sulfuric acid (30OmL) and extracted with ether three times. The combined organic layers were washed with brine, dried over anhydrous MgSO4, filtered and concentrated to give the title compound (11.2g, 90%). 1H-NMR (500MHz, CDCl3): delta 10.25 (s, 1H), 6.75 (d, 2H, J=9.9 Hz), 2.39 (s, 3H).
90% Step B: 2,6-difluoro-4-methylbenzaldehyde To a solution of 1 ,3-difluoro-5-methylbenzene (10.2g, 80mmol ) in anhydrous ether ( 80 mL ) was added n-BuLi (2.5 M solution in hexane, 48 ml, 120 mmol) over a 20 min period while the internal temperature was maintained at around -5O0C. After stirring at that temperature for 1.5hr, DMF (14.6g, 200mmol) was added over a 20 min period. After stirring at <n="36"/>the same temperature for an additional 1.5 h, the reaction mixture was slowly poured into IN aqueous sulfuric acid (30OmL) and extracted with ether three times. The combined organic layers were washed with brine, dried over anhydrous MgSO4, filtered and concentrated to give the title compound (11.2g, 90%). 1H-NMR (500MHz, CDCl3): delta 10.25 (s, 1H), 6.75 (d, 2H5 J=9.9 Hz), 2.39 (s, 3H).
To a mixture of 3,5-difluorotoluene (100 mg, 0.78 mmol) in THF (4 mL) cooled to -78 C is slowly added n-BuLi (1.6 M in hexanes, 0.50 mL, 0.80 mmol). After stirring 20 min at -78 C, DMF (20 muL) is added and the mixture is allowed to warm to RT. The mixture is partitioned between EtOAc and water. The organic phase is separated and washed with brine. The organic is dried over MgS04, filtered and concentrated under vacuum to afford aldehyde 83a1 which is utilized in the next step without further purification.
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