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[ CAS No. 165111-46-6 ] {[proInfo.proName]}

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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
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Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
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Chemical Structure| 165111-46-6
Chemical Structure| 165111-46-6
Structure of 165111-46-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 165111-46-6 ]

CAS No. :165111-46-6 MDL No. :MFCD09864855
Formula : C10H8BrNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :QMLVCVLSZNSKJM-UHFFFAOYSA-N
M.W : 254.08 Pubchem ID :23359115
Synonyms :

Calculated chemistry of [ 165111-46-6 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 55.27
TPSA : 50.09 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) : -6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.23
Log Po/w (XLOGP3) : 2.05
Log Po/w (WLOGP) : 2.09
Log Po/w (MLOGP) : 2.02
Log Po/w (SILICOS-IT) : 2.73
Consensus Log Po/w : 2.22

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.83
Solubility : 0.379 mg/ml ; 0.00149 mol/l
Class : Soluble
Log S (Ali) : -2.73
Solubility : 0.473 mg/ml ; 0.00186 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.82
Solubility : 0.0384 mg/ml ; 0.000151 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.25

Safety of [ 165111-46-6 ]

Signal Word:Danger Class:8
Precautionary Statements:P264-P270-P271-P280-P303+P361+P353-P304+P340-P305+P351+P338-P310-P330-P331-P363-P403+P233-P501 UN#:3261
Hazard Statements:H302-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 165111-46-6 ]

* 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 [ 165111-46-6 ]
  • Downstream synthetic route of [ 165111-46-6 ]

[ 165111-46-6 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 103261-67-2 ]
  • [ 165111-46-6 ]
YieldReaction ConditionsOperation in experiment
66.9%
Stage #1: With N-Bromosuccinimide In tetrachloromethane at 80℃; for 0.0833333 h;
Stage #2: With 2,2'-azobis(isobutyronitrile) In tetrachloromethane at 80℃; for 16 h;
[0510] To a solution of methyl 4-cyano-2-methylbenzoate (4.0 g, 22.83 mmol) in CCl4 (150 mL) was added NBS (4.88 g, 27.4 mmol) and the suspension was heated at 80°C for 5 min. AIBN (1.88 g, 11.42 mmol) was added and the suspension was stirred at 80°C for 16 hrs, cooled to rt and filtered. The filtrate was concentrated providing the crude product, which was purified on silica gel with EA/petroleum ether from 0percent to 5percent providing methyl 2-(bromomethyl)-4-cyanobenzoate (3.84 g, 66.9percent yield) as a white solid
Reference: [1] Patent: WO2017/201069, 2017, A1, . Location in patent: Paragraph 0510
[2] Patent: US5591752, 1997, A,
[3] Patent: US2009/82368, 2009, A1, . Location in patent: Page/Page column 41-42
[4] Patent: WO2013/79452, 2013, A1, . Location in patent: Page/Page column 165
[5] Patent: US2014/45855, 2014, A1, . Location in patent: Paragraph 0552
[6] Patent: WO2014/191336, 2014, A1, . Location in patent: Page/Page column 43
[7] Patent: WO2014/191340, 2014, A1, . Location in patent: Page/Page column 40; 41
[8] Patent: WO2014/191338, 2014, A1, . Location in patent: Page/Page column 41
[9] Patent: WO2016/55394, 2016, A1, . Location in patent: Page/Page column 41
  • 2
  • [ 99548-55-7 ]
  • [ 165111-46-6 ]
Reference: [1] Patent: WO2013/79452, 2013, A1,
[2] Patent: US2014/45855, 2014, A1,
[3] Patent: WO2014/191336, 2014, A1,
[4] Patent: WO2014/191340, 2014, A1,
[5] Patent: WO2014/191338, 2014, A1,
[6] Patent: WO2016/55394, 2016, A1,
  • 3
  • [ 68837-59-2 ]
  • [ 165111-46-6 ]
Reference: [1] Patent: WO2013/79452, 2013, A1,
[2] Patent: WO2014/191336, 2014, A1,
[3] Patent: WO2014/191340, 2014, A1,
[4] Patent: WO2014/191338, 2014, A1,
[5] Patent: WO2016/55394, 2016, A1,
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