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[ CAS No. 887266-90-2 ] {[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+
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3d Animation Molecule Structure of 887266-90-2
Chemical Structure| 887266-90-2
Chemical Structure| 887266-90-2
Structure of 887266-90-2 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 887266-90-2 ]

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Product Details of [ 887266-90-2 ]

CAS No. :887266-90-2 MDL No. :MFCD07368699
Formula : C7H3BrClFO Boiling Point : -
Linear Structure Formula :- InChI Key :RGMMCYNLNAUIJX-UHFFFAOYSA-N
M.W : 237.45 Pubchem ID :2783345
Synonyms :

Calculated chemistry of [ 887266-90-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 44.28
TPSA : 17.07 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) : -5.46 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.11
Log Po/w (XLOGP3) : 3.22
Log Po/w (WLOGP) : 3.39
Log Po/w (MLOGP) : 3.2
Log Po/w (SILICOS-IT) : 3.44
Consensus Log Po/w : 3.07

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.68
Solubility : 0.0498 mg/ml ; 0.00021 mol/l
Class : Soluble
Log S (Ali) : -3.25
Solubility : 0.133 mg/ml ; 0.000561 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.1
Solubility : 0.0189 mg/ml ; 0.0000794 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.6

Safety of [ 887266-90-2 ]

Signal Word:Danger Class:8
Precautionary Statements:P260-P271-P280-P260-P271-P280 UN#:3265
Hazard Statements:H314-H302+H312+H332 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 887266-90-2 ]

* 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 [ 887266-90-2 ]
  • Downstream synthetic route of [ 887266-90-2 ]

[ 887266-90-2 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 887266-90-2 ]
  • [ 179898-34-1 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2011, vol. 21, # 11, p. 3243 - 3247
  • 2
  • [ 67-56-1 ]
  • [ 887266-90-2 ]
  • [ 334792-52-8 ]
YieldReaction ConditionsOperation in experiment
1.8 g at 0 - 20℃; for 2.08333 h; A mixture of 3-bromo-5-fluorobenzoic acid (2.8 g, 13.0 mmol) and thionyl chloride (10 mL) was heated to 70 °C for 2 h, after cooling to room temperature excess thionyl chloride was evaporated. To the residue at 0 °C was methanol (50 mL) and triethylamine (4.5 mL) added, the reaction was stirred at 0°C for 5 minutes and then at room temperature for 2 h. The mixture was concentrated, diluted with ethyl acetate (100 mL) and washed consecutively with: 1) hydrochloric acid (5percent, 50 mL), 2) saturated sodium bicarbonate (50 mL), the organic phase was dried over magnesium sulfate and evaporated. Purification by flash chromatography using heptane:ethyl acetate 9:1 as the eluent gave the title compound (1.8 g, 60percent). H NMR (400 MHz, CDCl3) d ppm 3.89 (s, 3 H), 7.38 (dtd, 1 H), 7.58 - 7.63 (m, 1 H), 7.90 - 7.93 (m, 1 H); 13C NMR (101 MHz, CDCl3) d 52.9, 115.6, 115.8, 122.8, 122.9, 123.5, 123.7, 128.8, 128.8, 133.6, 133.6, 161.2, 163.7, 164.8, 164.8.
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 22, p. 6974 - 6979,6
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