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[ CAS No. 2882-19-1 ] {[proInfo.proName]}

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Chemical Structure| 2882-19-1
Chemical Structure| 2882-19-1
Structure of 2882-19-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2882-19-1 ]

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Product Citations

Product Details of [ 2882-19-1 ]

CAS No. :2882-19-1 MDL No. :MFCD00013536
Formula : C10H11BrO2 Boiling Point : -
Linear Structure Formula :BrCH(C6H5)CO2C2H5 InChI Key :BKTKLDMYHTUESO-UHFFFAOYSA-N
M.W : 243.10 Pubchem ID :97780
Synonyms :

Calculated chemistry of [ 2882-19-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 54.98
TPSA : 26.3 ?2

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) : -5.67 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.56
Log Po/w (XLOGP3) : 2.97
Log Po/w (WLOGP) : 2.36
Log Po/w (MLOGP) : 2.72
Log Po/w (SILICOS-IT) : 2.76
Consensus Log Po/w : 2.67

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.3
Solubility : 0.123 mg/ml ; 0.000506 mol/l
Class : Soluble
Log S (Ali) : -3.19
Solubility : 0.159 mg/ml ; 0.000652 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.79
Solubility : 0.0399 mg/ml ; 0.000164 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.47

Safety of [ 2882-19-1 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:3265
Hazard Statements:H314 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 2882-19-1 ]

* 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 [ 2882-19-1 ]

[ 2882-19-1 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 2882-19-1 ]
  • [ 41360-32-1 ]
  • 2
  • [ 1196473-37-6 ]
  • [ 2882-19-1 ]
  • [ 1268390-40-4 ]
YieldReaction ConditionsOperation in experiment
60% H181 (110 mg, 0.73 mmol) was dissolved in DMF (6.0 mL) and cooled to 0 °C with ice bath. To this solution under nitrogen were added in sequence NaH (60percent> in mineral oil, 1 17 mg, 2.93 mmol) and ethyl 2-bromo-2-phenylacetate (0.51 mL, 2.93 mmol). The reaction mixture was stirred for 1 d then treated with 1.0 M HCl (10.0 mL). After extraction with ethyl acetate, the organic layer was washed with water and brine, and dried over anhydrous Na2S04. The residue after rotary evaporation was purified by column chromatography over silica gel to give the title compound (136 mg, 60percent yield). 1H NMR (300 MHz, CDC13): delta 7.62-7.56 (m, 2H), 7.44-7.12 (m, 6H), 5.67 (s, 1H), 5.03 (s, 2H), 4.30-4.10 (m, 2H) and 1.20 (t, J = 7.2 Hz, 3H) ppm; Mp: 94-97 °C
  • 3
  • [ 2362-63-2 ]
  • [ 2882-19-1 ]
  • C16H13NOS [ No CAS ]
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