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[ CAS No. 1242252-59-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1242252-59-0
Chemical Structure| 1242252-59-0
Chemical Structure| 1242252-59-0
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Quality Control of [ 1242252-59-0 ]

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Product Details of [ 1242252-59-0 ]

CAS No. :1242252-59-0 MDL No. :MFCD11847154
Formula : C8H7F3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :CORPQEYNJLSPOG-UHFFFAOYSA-N
M.W : 192.14 Pubchem ID :53401413
Synonyms :

Calculated chemistry of [ 1242252-59-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 3
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 39.12
TPSA : 29.46 Ų

Pharmacokinetics

GI absorption : High
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) : -6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.85
Log Po/w (XLOGP3) : 2.06
Log Po/w (WLOGP) : 3.03
Log Po/w (MLOGP) : 1.95
Log Po/w (SILICOS-IT) : 2.52
Consensus Log Po/w : 2.28

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.47
Solubility : 0.647 mg/ml ; 0.00337 mol/l
Class : Soluble
Log S (Ali) : -2.31
Solubility : 0.946 mg/ml ; 0.00493 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.86
Solubility : 0.267 mg/ml ; 0.00139 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.63

Safety of [ 1242252-59-0 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:
Hazard Statements:H302-H312-H315-H319-H332-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1242252-59-0 ]

* 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 [ 1242252-59-0 ]

[ 1242252-59-0 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 1242252-59-0 ]
  • [ 181806-49-5 ]
YieldReaction ConditionsOperation in experiment
With carbon tetrabromide; triphenylphosphine In tetrahydrofuran at 0 - 20℃; 4- (Bromomethyl)-1-(difluoromethoxy)-2-fluorobenzene. 4- (Bromomethyl)-1-(difluoromethoxy)-2-fluorobenzene. To a sol. of (4-(difluoromethoxy)-3-fluorophenyl) methanol (2.00 g, 10.4 mmol) in THF (80 mL) at 0 °C are added PPh3(3.00 g, 1 1.5 mmol) and CBr4(4.32 g, 13.0 mmol). The mixture is stirred overnight while warming up to rt. The mixture is filtered, and the filtrate is partitioned between EtOAc and aq. sat. NH4CI. The org. layer is dried over MgSC>4, filtered, and the solvents are removed under reduced pressure. Purification of the crude by automated FC (Buchi, silicagel, EtOAc / heptane 1 :99→ 85:15) yields the title product. LC-MS: tR= 0.89 min., conditions 3.
  • 2
  • [ 1214379-56-2 ]
  • [ 1242252-59-0 ]
YieldReaction ConditionsOperation in experiment
64% With sodium tetrahydroborate In methanol at 0 - 27℃; for 3h; 22 Step 2 NaBH4 (160 mg, 4.21 mmol) was added slowly to a suspension of 4- (difluoromethoxy)-3-fluorobenzaldehyde (400 mg, 2.10 mmol) in MeOH (10 mL ) at 0 °C and the reaction mixture was stirred at RT for 3 h. The reaction mixture was quenched with ice water (10 mL ), the organic layer was separated and the solvent removed in vacuo. The residue was partitioned between water (30 mL ) and EtOAc (50 mL ). The organic layer was separated, washed with brine solution (20 mL ), dried (Na2SO4) and the solvent removed in vacuo. The residue was purified by gradient flash column chromatography eluting with 0- 100% EtOAc in pet-ether gradient to afford (4-(difluoromethoxy)-3-fluorophenyl)methanol as a colourless liquid (260 mg, 64%).GCMS (Method 2): m/z 192.0 (ES+), at 2.63 min.1H NMR: (400 MHz, DMSO-d6) δ: 7.34-7.29 (m, 2H), 7.21-7.03 (m, 2H), 5.37-5.34 (m, 1H), 4.50 (d, J = 4.4 Hz, 2H).
With sodium tetrahydroborate In methanol at 0℃; for 72h; (4-(Difluoromethoxy)-3-fluorophenyl)methanol. (4-(Difluoromethoxy)-3-fluorophenyl)methanol. A sol. of 3-fluoro-4-difluoromethoxybenzaldehyde (5.00 g, 26.3 mmol) in MeOH (70.0 mL) is cooled to 0°C. NaBH4(1.49 g, 39.4 mmol) is added portionwise. After addition, the mixture was stirred for 3 days while warming up to rt. Water (10 mL) is added. The mixture is extracted with CH2CI2 (3x50 mL). The combined org. extracts are dried over MgSC>4, filtered, and concentrated under reduced pressure to yield the crude title product. LC-MS: tR = 0.69 min., conditions 3.
  • 3
  • [ 405-05-0 ]
  • [ 1242252-59-0 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: potassium carbonate / water; acetonitrile / 12 h / 60 °C 2: sodium tetrahydroborate / methanol / 3 h / 0 - 27 °C
  • 4
  • [ 1242252-59-0 ]
  • [ 1261851-52-8 ]
YieldReaction ConditionsOperation in experiment
With thionyl chloride In chloroform at 65℃; for 12h; 22 Step 3 SOCI2 (798 mg, 6.77 mmol) was added to a stirred solution of (4-(difluoromethoxy)- 3-fluorophenyl)methanol (260 mg, 1.35 mmol) in CHCI3 (15 mL ) and the reaction mixture was heated at 65 °C for 12 h. The reaction mixture was partitioned between sat. NaHCO3 solution (50 mL ) and DCM (50 mL ). The organic layer was separated, and the aqueous layer was extracted with DCM (50 mL). The combined organic layers were dried (Na2SO4) and the solvent removed in vacuo to afford 4-(chloromethyl)-1-(difluoromethoxy)-2-fluorobenzene as a colourless liquid (210 mg, crude). The crude product was used in the next step without further purification. Data in table 2.
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