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[ CAS No. 74785-02-7 ] {[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+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 74785-02-7
Chemical Structure| 74785-02-7
Structure of 74785-02-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 74785-02-7 ]

CAS No. :74785-02-7 MDL No. :MFCD08457642
Formula : C8H9BrO Boiling Point : -
Linear Structure Formula :- InChI Key :JDBQNNKIOFSPOA-UHFFFAOYSA-N
M.W : 201.06 Pubchem ID :10943522
Synonyms :

Calculated chemistry of [ 74785-02-7 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 45.41
TPSA : 20.23 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) : -6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.02
Log Po/w (XLOGP3) : 1.59
Log Po/w (WLOGP) : 1.77
Log Po/w (MLOGP) : 2.34
Log Po/w (SILICOS-IT) : 2.68
Consensus Log Po/w : 2.08

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.4
Solubility : 0.8 mg/ml ; 0.00398 mol/l
Class : Soluble
Log S (Ali) : -1.63
Solubility : 4.76 mg/ml ; 0.0237 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.49
Solubility : 0.0652 mg/ml ; 0.000324 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.56

Safety of [ 74785-02-7 ]

Signal Word:Danger Class:8
Precautionary Statements:P260-P261-P264-P270-P272-P273-P280-P301+P310+P330+P331-P303+P361+P353+P310-P304+P340+P310-P305+P351+P338+P310-P333+P313-P363-P391-P405-P501 UN#:3261
Hazard Statements:H302-H314-H317-H400 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 74785-02-7 ]

* 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 [ 74785-02-7 ]
  • Downstream synthetic route of [ 74785-02-7 ]

[ 74785-02-7 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 612-14-6 ]
  • [ 74785-02-7 ]
  • [ 91-13-4 ]
Reference: [1] Organic Letters, 1999, vol. 1, # 9, p. 1327 - 1329
  • 2
  • [ 612-14-6 ]
  • [ 74785-02-7 ]
YieldReaction ConditionsOperation in experiment
45% With hydrogen bromide In water at 20℃; for 2 h; To a solution of 48percent hydrobromic acid (15.0 mL) was added 1 ,2-benzenedimethanol (4.0 g, 29.0 mmol), and the reaction mixture was stirred for 2 hours at room temperature. 1 N NaOH aqueous solution was added to the reaction mixture to neutralize the solution to pH 7. The resulting mixture was diluted with ethyl acetate (200 mL), washed sequentially by saturated NaHC03 solution (20 mL) and brine (20 mL), and then dried over anhydrous Na2S04 The solvent was evaporated in vacuo, and the crudemixture was purified by silica gel column chromatography using ethyl acetate/hexane solvent system (0- 30percent gradient on Combi Flash Rf Instrument) to give 2.6 g (45percent) of product S14 as white solid. H NMR (500MHz): 57.30-7.45 (m, 4H), 4.85 (s, 2H), 4.64 (s, 2H), 1.81 (br s, 1 H).
45% at 20℃; for 2 h; Compound S14
To a solution of 48percent hydrobromic acid (15.0 mL) was added 1 ,2-benzenedimethanol (4.0 g, 29.0 mmol) and the reaction mixture was stirred for 2 hours at room temperature. 1 N NaOH aqueous solution was added to the reaction mixture to neutralize the solution to pH 7. The resulting mixture was diluted with ethyl acetate (200 mL), washed sequentially by saturated NaHC03 solution (20 m L) and brine (20 mL), and then dried over anhydrous Na2S04. The solvent was evaporated in vacuo and the crude mixture was purified by silica gel column chromatography using ethyl acetate/hexane solvent system (0-30percent gradient on Combi Flash Rf Instrument) to give 2.6 g (45percent) of product S14 as white solid. 1 H NMR (500MHz) : 57.30-7.45 (m, 4H), 4.85 (s, 2H), 4.64 (s, 2H), 1 .81 (br s, 1 H). Compound S15
Reference: [1] Journal of the American Chemical Society, 2010, vol. 132, # 49, p. 17366 - 17369
[2] Journal of the American Chemical Society, 1980, vol. 102, p. 4193
[3] Synthesis, 1982, # 12, p. 1014 - 1015
[4] Patent: WO2015/69932, 2015, A1, . Location in patent: Page/Page column 90; 91
[5] Patent: WO2015/188197, 2015, A2, . Location in patent: Page/Page column 78
[6] Angewandte Chemie - International Edition, 2018, vol. 57, # 46, p. 15213 - 15216[7] Angew. Chem., 2018, vol. 130, # 46, p. 15433 - 15436,4
[8] Chemical Communications, 2014, vol. 50, # 100, p. 15971 - 15974
  • 3
  • [ 1634-04-4 ]
  • [ 558-13-4 ]
  • [ 612-14-6 ]
  • [ 74785-02-7 ]
Reference: [1] Patent: US5942516, 1999, A,
[2] Patent: US5985886, 1999, A,
  • 4
  • [ 7115-89-1 ]
  • [ 74785-02-7 ]
Reference: [1] Patent: US4593033, 1986, A,
  • 5
  • [ 612-14-6 ]
  • [ 74785-02-7 ]
  • [ 91-13-4 ]
Reference: [1] Organic Letters, 1999, vol. 1, # 9, p. 1327 - 1329
  • 6
  • [ 643-79-8 ]
  • [ 74785-02-7 ]
Reference: [1] Chemical Communications, 2014, vol. 50, # 100, p. 15971 - 15974
  • 7
  • [ 88-99-3 ]
  • [ 74785-02-7 ]
Reference: [1] Angewandte Chemie - International Edition, 2018, vol. 57, # 46, p. 15213 - 15216[2] Angew. Chem., 2018, vol. 130, # 46, p. 15433 - 15436,4
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