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[ CAS No. 49617-83-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Chemical Structure| 49617-83-6
Chemical Structure| 49617-83-6
Structure of 49617-83-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 49617-83-6 ]

CAS No. :49617-83-6 MDL No. :MFCD00019016
Formula : C7H6BrI Boiling Point : No data available
Linear Structure Formula :- InChI Key :BACZSVQZBSCWIG-UHFFFAOYSA-N
M.W : 296.93 Pubchem ID :2759361
Synonyms :

Calculated chemistry of [ 49617-83-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 52.0
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.28 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.41
Log Po/w (XLOGP3) : 3.99
Log Po/w (WLOGP) : 3.03
Log Po/w (MLOGP) : 3.98
Log Po/w (SILICOS-IT) : 3.82
Consensus Log Po/w : 3.44

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.62
Solubility : 0.00709 mg/ml ; 0.0000239 mol/l
Class : Moderately soluble
Log S (Ali) : -3.69
Solubility : 0.0604 mg/ml ; 0.000203 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.59
Solubility : 0.00756 mg/ml ; 0.0000255 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.19

Safety of [ 49617-83-6 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:3261
Hazard Statements:H314 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 49617-83-6 ]

* 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 [ 49617-83-6 ]

[ 49617-83-6 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 102831-44-7 ]
  • [ 49617-83-6 ]
  • [ 856222-40-7 ]
YieldReaction ConditionsOperation in experiment
99% With sodium hydride; In N,N-dimethyl-formamide; at 0 - 20℃; for 4h; Example 7D Diethyl [(tert-butoxycarbonyl)amino](3-iodobenzyl)malonate 25 g (84.2 mmol) of 3-iodobenzyl bromide are added to a solution of 24.3 g (88.4 mmol) of diethyl [(tert-butoxycarbonyl)amino]malonate and 3.7 g (92.6 mmol) of sodium hydride in 300 ml of DMF while cooling in ice. After stirring the mixture at RT for 4 h, 5 ml of water are added cautiously while cooling in ice. The mixture is extracted several times with ethyl acetate, and the combined organic phases are washed with a saturated sodium chloride solution and water, dried over magnesium sulfate and concentrated in vacuo. The crude product is dried under high vacuum. Yield: 43 g (99% of theory) HPLC (method 11): Rt=5.60 min. 1H-NMR (300 MHz, DMSO-d6): δ=1.18 (t, 6H), 1.44 (s, 9H), 3.40 (s, 2H), 4.05-4.25 (m, 2H), 6.4 (br. s, 1H), 7.02 (d, 1H), 7.10 (t, 1H), 7.35 (s, 1H), 7.61 (d, 1H).
  • 2
  • [ 49617-83-6 ]
  • [ 436-77-1 ]
  • C58H57I3N2O6(2+)*2Br(1-) [ No CAS ]
YieldReaction ConditionsOperation in experiment
General procedure: The mixture of stirred DTET (100 mg, 0.16 mmol) and NaH (20 mg,0.83 mmol) was dissolved in 2 mL DMF at 0 C. Then, R1Br (0.5 mmol)dissolved in 0.5 mL DMF was added to the DTET solution, and themixture was stirred at 0 C for 6 h, then heated to 92 C until the TLCanalysis showed that the reaction was completed. The temperature ofthe mixture was cooled to room temperature and vacuum evaporated.The residue was purified using aluminum column chromatography, and4a-4 h were obtained using CH2Cl 2/CH3OH as the eluent.
  • 3
  • [ 49617-83-6 ]
  • [ 436-77-1 ]
  • C44H45IN2O6 [ No CAS ]
YieldReaction ConditionsOperation in experiment
86.7% General procedure: The mixture of stirred DTET (100 mg, 0.16 mmol) and NaH (20 mg,0.83 mmol) was dissolved in 2 mL DMF at 0 C. Then, R1Br (0.18 mmol)dissolved in 0.5 mL DMF was added to the DTET solution, and themixture was stirred until the TLC analysis showed that the reaction wascompleted. The temperature of the mixture was cooled to room temperatureand vacuum evaporated. The residue was purified using aluminumcolumn chromatography, and 3a-3m were obtained usingCH2Cl2/CH3OH as the eluent
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