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[ CAS No. 105404-89-5 ] {[proInfo.proName]}

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Chemical Structure| 105404-89-5
Chemical Structure| 105404-89-5
Structure of 105404-89-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 105404-89-5 ]

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Product Details of [ 105404-89-5 ]

CAS No. :105404-89-5 MDL No. :MFCD01851104
Formula : C12H10Br2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :IXKYNFRCDWZQOX-UHFFFAOYSA-N
M.W : 346.02 Pubchem ID :640259
Synonyms :

Calculated chemistry of [ 105404-89-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.17
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 72.33
TPSA : 18.46 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.22 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.19
Log Po/w (XLOGP3) : 4.5
Log Po/w (WLOGP) : 4.38
Log Po/w (MLOGP) : 3.78
Log Po/w (SILICOS-IT) : 4.29
Consensus Log Po/w : 4.03

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.15
Solubility : 0.00245 mg/ml ; 0.00000707 mol/l
Class : Moderately soluble
Log S (Ali) : -4.61
Solubility : 0.00852 mg/ml ; 0.0000246 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.0
Solubility : 0.000349 mg/ml ; 0.00000101 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.7

Safety of [ 105404-89-5 ]

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

Application In Synthesis of [ 105404-89-5 ]

* 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.

  • Downstream synthetic route of [ 105404-89-5 ]

[ 105404-89-5 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 105404-89-5 ]
  • [ 74-88-4 ]
  • 2,7-Dimethoxy-3,6-bis-methylsulfanyl-naphthalene [ No CAS ]
  • 2
  • [ 105404-89-5 ]
  • [ 74-88-4 ]
  • 2,7-Dimethoxy-3,6-bis-methylselanyl-naphthalene [ No CAS ]
  • 3
  • [ 105404-89-5 ]
  • [ 74-88-4 ]
  • 2,7-Dimethoxy-3,6-bis-methyltellanyl-naphthalene [ No CAS ]
  • 4
  • [ 105404-89-5 ]
  • (3,6-dimethoxynaphthalene-2,7-diyl)diboronic acid [ No CAS ]
  • 6
  • [ 76-09-5 ]
  • [ 105404-89-5 ]
  • 2,2'-(3,6-dimethoxynaphthalene-2,7-diyl)bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolane) [ No CAS ]
  • 7
  • [ 105404-89-5 ]
  • [ 124-41-4 ]
  • [ 33033-33-9 ]
YieldReaction ConditionsOperation in experiment
70% With copper(l) iodide; In N,N-dimethyl-formamide; for 36h;Reflux; Inert atmosphere; Sodium (0.21 g, 8.6 mmol) was added portionwise to anhydrous methanol (30 mL) stirred under an argon atmosphere. Upon complete dissolution, copper(I) iodide (1.65 g, 8.64 mmol), <strong>[105404-89-5]3,6-dibromo-2,7-dimethoxynaphthalene</strong> (7, 1.50 g, 4.32 mmol) and anhydrous DMF (5 mL), were added to the reaction mixture and brought to reflux for 24 h. Additional copper(I) iodide (0.83 g, 4.32 mmol) and satd sodium methoxide (20 mL) were added to regenerate the catalyst and stirred at reflux for an additional 12 h. The reaction was quenched by the addition of water (10 mL) and extracted with DCM (2*25 mL), washed successively with 10% HCl (2*10 mL), water (2*10 mL), dried (MgSO4) and concentrated in vacuo to afford a crude solid, which was recrystallized from ethanol to afford the title compound (0.75 g, 70%). Mp 255-256 C (lit. 23 mp>200 C). 1H NMR (300 MHz, CDCl3) delta 7.04 (s, 4H), 3.98 (s, 12H); 13C NMR (75 MHz, CDCl3) delta 148.1, 124.1, 55.8; IR (ATR) (cm-1) 3064, 3003, 2964, 2937, 2887, 1669, 1608, 1528, 1510. HRMS (EI+, 70 eV); m/z: [M]+ calcd for C14H16O4 248.1049, found 248.1048.
  • 8
  • [ 105404-89-5 ]
  • 2,3,6,7-tetrahydroxynaphthalene [ No CAS ]
  • 9
  • [ 105404-89-5 ]
  • 2,3,6,7-bis(ethylenedioxy)naphthalene [ No CAS ]
  • 10
  • [ 105404-89-5 ]
  • 2,2'-(3,6-dimethoxynaphthalene-2,7-diyl)bis[isophthalonitrile] [ No CAS ]
  • 11
  • [ 105404-89-5 ]
  • 2,2'-(3,6-dimethoxynaphthalene-2,7-diyl)bis[benzonitrile] [ No CAS ]
  • 12
  • [ 105404-89-5 ]
  • 2,2'-(3,6-dimethoxynaphthalene-2,7-diyl)bis[benzamidinium] dichloride [ No CAS ]
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