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[ CAS No. 174702-59-1 ] {[proInfo.proName]}

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Chemical Structure| 174702-59-1
Chemical Structure| 174702-59-1
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Product Details of [ 174702-59-1 ]

CAS No. :174702-59-1 MDL No. :MFCD09881709
Formula : C10H9BrO Boiling Point : -
Linear Structure Formula :- InChI Key :AHMJTIYXKJRVFF-UHFFFAOYSA-N
M.W :225.08 Pubchem ID :10537152
Synonyms :

Calculated chemistry of [ 174702-59-1 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 52.0
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 : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.59 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.25
Log Po/w (XLOGP3) : 2.93
Log Po/w (WLOGP) : 2.82
Log Po/w (MLOGP) : 2.71
Log Po/w (SILICOS-IT) : 3.47
Consensus Log Po/w : 2.84

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.45
Solubility : 0.0796 mg/ml ; 0.000354 mol/l
Class : Soluble
Log S (Ali) : -2.95
Solubility : 0.252 mg/ml ; 0.00112 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.13
Solubility : 0.0166 mg/ml ; 0.0000738 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.58

Safety of [ 174702-59-1 ]

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

Application In Synthesis of [ 174702-59-1 ]

* 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.

  • Upstream synthesis route of [ 174702-59-1 ]
  • Downstream synthetic route of [ 174702-59-1 ]

[ 174702-59-1 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 869063-66-1 ]
  • [ 174702-59-1 ]
YieldReaction ConditionsOperation in experiment
75% With thionyl chloride In dichloromethane A mixture of this acid and 160 ml of SOCl2 was stirred for 24 hours at ambient temperature.
Thionyl chloride was distilled off.
The crude 3-(2-bromophenyl)-2-methylpropionyl chloride dissolved in 270 ml of CH2Cl2 was added dropwise with vigorous stirring to a suspension of 136 g (1.02 mol) of AlCl3 in 1350 ml of CH2Cl2 for 1 hour at 0° C.
Then, this mixture was refluxed for 3 hours, cooled to ambient temperature, and poured on 500 cm3 of ice.
The organic layer was separated.
The aqueous layer was extracted with 3*300 ml of methyl-tert-butyl ether.
The combined extract was dried over K2CO3 and evaporated to dryness.
Fractional distillation gave 4-bromo-2-methyl-1-indanone, b.p. 131-134° C./2 mm Hg. Yield, 125.5 g (75percent) of a colorless solid.
Anal. calc. for C10H9BrO: C, 53.36; H, 4.03. Found: C, 53.19; H, 3.98.
1H NMR (300 MHz, CDCl3): δ 7.76 (d, J=7.6 Hz, 1H, 7-H), 7.71 (d, J=7.6 Hz, 1H, 5-H), 7.28 (t, J=7.6 Hz, 1H, 6-H), 3.36 (dd, J=17.5 Hz, J=7.6 Hz, 1H, 3-H), 2.70-2.82 (m, 1H, 2-H), 2.67 (dd, J=17.5 Hz, J=3.8 Hz, 1H, 3'-H), 1.34 (d, J=7.3 Hz, 3H, 2-Me).
13C NMR (75 MHz, CDCl3): δ 208.3, 152.9, 138.2, 137.2, 129.0, 122.6, 122.0, 41.8, 35.7, 16.0.
Reference: [1] Patent: US2007/135597, 2007, A1,
[2] Patent: WO2007/70040, 2007, A1, . Location in patent: Page/Page column 104-105
[3] Patent: WO2007/70041, 2007, A1, . Location in patent: Page/Page column 95-96
  • 2
  • [ 19829-31-3 ]
  • [ 174702-59-1 ]
Reference: [1] Synthetic Communications, 1996, vol. 26, # 9, p. 1775 - 1784
  • 3
  • [ 174702-59-1 ]
  • [ 880652-93-7 ]
Reference: [1] Patent: EP2532687, 2012, A2,
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