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[ CAS No. 63279-58-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 63279-58-3
Chemical Structure| 63279-58-3
Chemical Structure| 63279-58-3
Structure of 63279-58-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 63279-58-3 ]

CAS No. :63279-58-3 MDL No. :MFCD01166242
Formula : C10H6BrI Boiling Point : -
Linear Structure Formula :- InChI Key :HQHHKYXPFKHLBF-UHFFFAOYSA-N
M.W : 332.96 Pubchem ID :5073667
Synonyms :

Calculated chemistry of [ 63279-58-3 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 64.37
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.13 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.68
Log Po/w (XLOGP3) : 4.51
Log Po/w (WLOGP) : 4.21
Log Po/w (MLOGP) : 4.86
Log Po/w (SILICOS-IT) : 4.61
Consensus Log Po/w : 4.17

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.36
Solubility : 0.00145 mg/ml ; 0.00000434 mol/l
Class : Moderately soluble
Log S (Ali) : -4.23
Solubility : 0.0196 mg/ml ; 0.0000587 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.85
Solubility : 0.000475 mg/ml ; 0.00000143 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.41

Safety of [ 63279-58-3 ]

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 [ 63279-58-3 ]

* 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 [ 63279-58-3 ]
  • Downstream synthetic route of [ 63279-58-3 ]

[ 63279-58-3 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 2298-07-9 ]
  • [ 63279-58-3 ]
YieldReaction ConditionsOperation in experiment
85% With tert.-butylnitrite; copper(ll) bromide In acetonitrile at 20℃; for 3 h; Inert atmosphere 1-amino-4bromonaphthalene (60g 027mo1) was added to the one-neck flask and an argon atmosphere was established in a vacuum. After adding acetonitrile (500m]), the mixture was stored at 0C until 1-amino-46iromonaphthalene is dissolved. tBurylnitrite (42g, 49m1, 0.41mo1), and copper bromide (73g, 0.32mol) was stirred at room tempwnamre fmr3 hours. Upon completion of the reaction, 1 N HCI aqueous solution (600ml) was added and stored. After filtering a produced solid, the obtained solid was washed with distilled water and ether. Pare Compound L (76g, 85percent) was obtained by column chromatography.
83%
Stage #1: With hydrogenchloride; sodium nitrite In water at 0℃; for 0.5 h; Inert atmosphere
Stage #2: With potassium iodide In water at 0℃; Inert atmosphere
Example I-IVPreparation of Compound 307General Procedure I-ZTo a stirred solution of 4-bromonaphthalen-1-amine (I-IVa) (5.00 g, 22.52 mmol) in 60 mL of concentration HCl was added NaNO2 (3.10 g, 44.92 mmol) in 10 mL of H2O at 0° C. under argon. After addition, the solution was stirred for 0.5 hour, then potassium iodide (KI) was added (7.43 g, 44.92 mmol) in 10 mL of H2O at 0° C. under argon, stirring was continued overnight. The solution was diluted with 100 mL AcOEt, followed by 100 mL H2O. The aqueous layer was separated and extracted by EtOAc (100 mL.x.3). The organic layers were combined and washed with the brine, dried over Na2SO4, and concentrated in vacuo. The residue was purified by chromatography on silica gel to afford 1-bromo-4-iodonaphthalene (I-IVb) (6 g, yield 83percent).
Reference: [1] Patent: WO2011/105700, 2011, A1, . Location in patent: Page/Page column 23
[2] Patent: US2011/152246, 2011, A1, . Location in patent: Page/Page column 121-123
[3] Journal of the Chemical Society, 1885, vol. 47, p. 523[4] Journal of the Chemical Society, 1895, vol. 67, p. 912
[5] Tetrahedron Letters, 2004, vol. 45, # 42, p. 7883 - 7885
  • 2
  • [ 83-53-4 ]
  • [ 63279-58-3 ]
Reference: [1] Patent: US2012/273724, 2012, A1, . Location in patent: Page/Page column 15
  • 3
  • [ 83-53-4 ]
  • [ 63279-58-3 ]
Reference: [1] Patent: US2012/267571, 2012, A1,
  • 4
  • [ 162109-21-9 ]
  • [ 63279-58-3 ]
Reference: [1] Chem. News, 1887, vol. 56, p. 241
  • 5
  • [ 162109-21-9 ]
  • [ 7726-95-6 ]
  • [ 63279-58-3 ]
Reference: [1] Chem.News, 1886, vol. 54, p. 326
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