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[ CAS No. 67927-44-0 ] {[proInfo.proName]}

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Chemical Structure| 67927-44-0
Chemical Structure| 67927-44-0
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Product Details of [ 67927-44-0 ]

CAS No. :67927-44-0 MDL No. :MFCD00694789
Formula : C8H6BrNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :OASANCDKMGODJO-UHFFFAOYSA-N
M.W : 228.04 Pubchem ID :379590
Synonyms :

Calculated chemistry of [ 67927-44-0 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.12
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.44
TPSA : 35.14 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) : -6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.16
Log Po/w (XLOGP3) : 2.01
Log Po/w (WLOGP) : 1.89
Log Po/w (MLOGP) : 1.9
Log Po/w (SILICOS-IT) : 2.09
Consensus Log Po/w : 2.01

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.08
Solubility : 0.192 mg/ml ; 0.000841 mol/l
Class : Soluble
Log S (Ali) : -2.37
Solubility : 0.962 mg/ml ; 0.00422 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.24
Solubility : 0.13 mg/ml ; 0.000571 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.56

Safety of [ 67927-44-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 67927-44-0 ]

* 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.

  • Upstream synthesis route of [ 67927-44-0 ]
  • Downstream synthetic route of [ 67927-44-0 ]

[ 67927-44-0 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 19932-85-5 ]
  • [ 74-88-4 ]
  • [ 67927-44-0 ]
YieldReaction ConditionsOperation in experiment
79% With potassium carbonate In acetone at 20℃; for 4 h; Example 3: Scheme B2; To a solution of B2.1 (1 equiv., 23 mmol, 5.0 g) in acetone (230 ml) were successively added potassium carbonate (1.5 equiv., 35 mmol, 5.0 g) and iodomethane (1.2 equiv., <n="37"/>28 mmol, 4.0 g); the mixture was stirred at room temperature for 4 h. The acetone solvent was partially concentrated under reduced pressure; this mixture was poured on a IN aqueous HCl solution, filtered and successively washed with water, isopropanol and isopropyl ether, affording a pink powder B2.2 (4.22 g, yield = 79percent, purity (LC) = 99percent).
Reference: [1] Patent: WO2008/37784, 2008, A1, . Location in patent: Page/Page column 35-36
[2] Patent: US2016/289238, 2016, A1, . Location in patent: Paragraph 0322; 0323
  • 2
  • [ 21892-80-8 ]
  • [ 67927-44-0 ]
Reference: [1] Monatshefte fuer Chemie, 1993, vol. 124, # 4, p. 367 - 380
[2] Journal of the Chemical Society, 1938, p. 321,326
[3] Synthetic Communications, 2004, vol. 34, # 14, p. 2601 - 2609
[4] Patent: WO2010/130794, 2010, A1, . Location in patent: Page/Page column 110
  • 3
  • [ 50-00-0 ]
  • [ 76097-73-9 ]
  • [ 67927-44-0 ]
  • [ 76088-29-4 ]
  • [ 791-28-6 ]
Reference: [1] Chemistry of Natural Compounds, 1980, vol. 16, # 4, p. 403 - 405[2] Khimiya Prirodnykh Soedinenii, 1980, vol. 16, # 4, p. 553 - 556
  • 4
  • [ 76097-73-9 ]
  • [ 70439-29-1 ]
  • [ 67927-44-0 ]
  • [ 791-28-6 ]
Reference: [1] Chemistry of Natural Compounds, 1980, vol. 16, # 4, p. 403 - 405[2] Khimiya Prirodnykh Soedinenii, 1980, vol. 16, # 4, p. 553 - 556
  • 5
  • [ 59-49-4 ]
  • [ 67927-44-0 ]
Reference: [1] Monatshefte fuer Chemie, 1993, vol. 124, # 4, p. 367 - 380
  • 6
  • [ 19932-85-5 ]
  • [ 77-78-1 ]
  • [ 67927-44-0 ]
Reference: [1] Journal of the Chemical Society, 1938, p. 321,326
  • 7
  • [ 67927-44-0 ]
  • [ 73183-34-3 ]
  • [ 1016641-53-4 ]
YieldReaction ConditionsOperation in experiment
81% With potassium acetate In 1,4-dioxane at 100℃; for 7 h; A mixture of compound B2.2 (1 equiv., 17 mmol, 3.8 g), bis(pinacolato)diboron (1.1 equiv., 18 mmol, 4.7 g), potassium acetate (2 equiv., 33 mmol, 3.3 g) and trans- dichlorobis(triphenylphoshpine) palladium(II) (0.03 equiv., 0.5 mmol, 0.41 g) in dioxane (180 ml) was stirred at 1000C under Ar for 7 h. Water was added and the aqueous layer was extracted with dichloromethane. The organic layer was dried with MgSO4 and concentrated in vacuo. The residue was purified by column chromatography on silica gel (eluens: dichloromethane) to give a white powder B2.3(3.7 g, yield = 81percent, purity (LC) = 81percent).
Reference: [1] Patent: WO2008/37784, 2008, A1, . Location in patent: Page/Page column 35; 36
[2] Patent: US2016/9720, 2016, A1, . Location in patent: Paragraph 0439
[3] Patent: US2016/9712, 2016, A1, . Location in patent: Paragraph 0361
[4] Patent: US2016/289238, 2016, A1, . Location in patent: Paragraph 0324; 0325
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