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[ CAS No. 676134-68-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 676134-68-2
Chemical Structure| 676134-68-2
Chemical Structure| 676134-68-2
Structure of 676134-68-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 676134-68-2 ]

CAS No. :676134-68-2 MDL No. :MFCD09744079
Formula : C9H7BrO2 Boiling Point : -
Linear Structure Formula :- InChI Key :KOROTCDTJPLXMA-UHFFFAOYSA-N
M.W : 227.05 Pubchem ID :45489802
Synonyms :

Calculated chemistry of [ 676134-68-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 48.27
TPSA : 26.3 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) : -6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.02
Log Po/w (XLOGP3) : 1.84
Log Po/w (WLOGP) : 2.01
Log Po/w (MLOGP) : 1.5
Log Po/w (SILICOS-IT) : 3.08
Consensus Log Po/w : 2.09

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.78
Solubility : 0.379 mg/ml ; 0.00167 mol/l
Class : Soluble
Log S (Ali) : -2.01
Solubility : 2.2 mg/ml ; 0.00971 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.72
Solubility : 0.0437 mg/ml ; 0.000192 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.13

Safety of [ 676134-68-2 ]

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

Application In Synthesis of [ 676134-68-2 ]

* 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 [ 676134-68-2 ]
  • Downstream synthetic route of [ 676134-68-2 ]

[ 676134-68-2 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 676134-67-1 ]
  • [ 676134-68-2 ]
YieldReaction ConditionsOperation in experiment
86% at 20℃; Step Two; 6-Bromo-isochroman-4-one; 0 Bt\\ . COoH i AD) i . Br C02H 1. Ac2O 0 i OC02H 2. Basic Resin i O A solution of Bromo-2-carboxymethoxymethyl-benzoic acid in acetic anhydride (350 mL) containing potassium acetate (170 g) was heated at reflux for 2 h. The reaction mixture was cooled to room temperature and concentrated under reduced pressure and the residue partitioned between ethyl acetate and water. The phases were separated and the aqueous phase extracted with ethyl acetate. The combined ethyl acetate phase was then washed with saturated sodium chloride, dried (sodium sulfate), filtered, and concentrated to yield a red semi-solid. Purification by flash column chromatography over silica (85 : 15 hexanes/ethyl acetate) gave the enol acetate (7.59 g, 29percent for three steps) as a golden syrup : 1H NMR (300 MHz, CDC13) 8 7.37 (dd, J = 8.2, 1.9 Hz, 1H), 7.19 (d, J = 1.9 Hz, 1H), 6.82 (d, J = 8.2 Hz, 1H), 5.04 (s, 2H), 2.29 (s, 3H). Unactivated Dowex 500A OH anion exchange resin (1 g) added in one portion to a solution of the acetate enol acetate (5.95 g, 22.11 mmol) in methanol (50 mL) and the reaction mixture stirred at room temperature overnight. The reaction mixture was gravity filtered and the resin washed with fresh methanol. The combined filtrate was then concentrated under reduced pressure to yield 6-Bromo- isochroman-4-one (4.32 g, 86percent) as a yellow oil, which solidified on standing
Reference: [1] Patent: WO2005/95326, 2005, A2, . Location in patent: Page/Page column 162-163
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