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[ CAS No. 712-52-7 ] {[proInfo.proName]}

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There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

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+
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3d Animation Molecule Structure of 712-52-7
Chemical Structure| 712-52-7
Chemical Structure| 712-52-7
Structure of 712-52-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 712-52-7 ]

CAS No. :712-52-7 MDL No. :MFCD00204082
Formula : C10H10BrFO2 Boiling Point : -
Linear Structure Formula :- InChI Key :IOZFTNUPLPETKT-UHFFFAOYSA-N
M.W : 261.09 Pubchem ID :2779786
Synonyms :

Calculated chemistry of [ 712-52-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 54.94
TPSA : 26.3 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) : -5.71 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.72
Log Po/w (XLOGP3) : 3.07
Log Po/w (WLOGP) : 2.92
Log Po/w (MLOGP) : 3.13
Log Po/w (SILICOS-IT) : 3.2
Consensus Log Po/w : 3.01

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.45
Solubility : 0.0935 mg/ml ; 0.000358 mol/l
Class : Soluble
Log S (Ali) : -3.29
Solubility : 0.134 mg/ml ; 0.000514 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.06
Solubility : 0.0227 mg/ml ; 0.0000869 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.53

Safety of [ 712-52-7 ]

Signal Word:Danger Class:8
Precautionary Statements:P260-P264-P270-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P405-P501 UN#:3265
Hazard Statements:H302-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 712-52-7 ]

* 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.

  • Upstream synthesis route of [ 712-52-7 ]
  • Downstream synthetic route of [ 712-52-7 ]

[ 712-52-7 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 587-88-2 ]
  • [ 712-52-7 ]
YieldReaction ConditionsOperation in experiment
78% With N-Bromosuccinimide In tetrachloromethane for 3 h; Heating / reflux To a solution of ethyl p-fluorophenyl acetate (61.0 g, 333 mmol) in carbon tetrachloride (300 mL) is added N-bromosuccinamide (61 g, 343 mmol) and HBr (4 drops, 48percent) and the resulting mixture is refluxed for 3 hours. Cool the reaction to ambient temperature, filter, and concentrate the filtrate in vacuo to yield the crude α-bromo ester (68 g, 78percent). A solution of the crude α-bromo ester (68.00 g, 260.0 mmol) in DMF (300 mL) is treated with 4-nitroimidazole (35.0 g, 312 mmol) and potassium carbonate (108.0 g, 780.0 mmol). Stir the mixture 18 hours at ambient temperature. Filter the mixture and concentrate the filtrate in vacuo. Dissolve the resulting crude material in ethyl acetate and extract with saturated sodium bicarbonate followed by brine. Dry the organic layer over sodium sulfate, filter, and concentrate in vacuo. The resulting foam is purified by flash chromatography (400 g silica, ethyl acetate/hexanes gradient) to yield the desired product (39.8 g, 52percent) as a light orange oil. 1H NMR (300 MHz, CDCl3)-consistent with structure; Anal. calcd. for C13H12FN3O4; 53.24 C, 4.12 H, 14.33 N; found 53.51 C, 4.07 H, 14.43 N; FDMS (M+) 294.
Reference: [1] Patent: US2005/277677, 2005, A1, . Location in patent: Page/Page column 6
[2] Organic Letters, 2018, vol. 20, # 7, p. 1832 - 1836
[3] Patent: WO2018/92921, 2018, A1, . Location in patent: Paragraph 00244-00246
  • 2
  • [ 7550-03-0 ]
  • [ 712-52-7 ]
Reference: [1] Organic and Biomolecular Chemistry, 2013, vol. 11, # 27, p. 4526 - 4536
  • 3
  • [ 462-06-6 ]
  • [ 712-52-7 ]
Reference: [1] Organic and Biomolecular Chemistry, 2013, vol. 11, # 27, p. 4526 - 4536
  • 4
  • [ 1813-94-1 ]
  • [ 712-52-7 ]
Reference: [1] Organic and Biomolecular Chemistry, 2013, vol. 11, # 27, p. 4526 - 4536
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