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[ CAS No. 627-31-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 627-31-6
Chemical Structure| 627-31-6
Structure of 627-31-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 627-31-6 ]

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Product Details of [ 627-31-6 ]

CAS No. :627-31-6 MDL No. :MFCD00001097
Formula : C3H6I2 Boiling Point : -
Linear Structure Formula :ICH2CH2CH2I InChI Key :AAAXMNYUNVCMCJ-UHFFFAOYSA-N
M.W : 295.89 Pubchem ID :12314
Synonyms :

Calculated chemistry of [ 627-31-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 5
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 42.46
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.98
Log Po/w (XLOGP3) : 3.02
Log Po/w (WLOGP) : 2.25
Log Po/w (MLOGP) : 2.96
Log Po/w (SILICOS-IT) : 2.52
Consensus Log Po/w : 2.55

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.45
Solubility : 0.106 mg/ml ; 0.000359 mol/l
Class : Soluble
Log S (Ali) : -2.69
Solubility : 0.611 mg/ml ; 0.00207 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.98
Solubility : 0.306 mg/ml ; 0.00104 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.54

Safety of [ 627-31-6 ]

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 [ 627-31-6 ]

* 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 [ 627-31-6 ]

[ 627-31-6 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 627-31-6 ]
  • [ 71902-33-5 ]
  • 1-(3,5-difluoropyridinio)-3-iodopropane iodide [ No CAS ]
  • 2
  • [ 627-31-6 ]
  • [ 69506-85-0 ]
  • C21H30N8(2+)*2I(1-) [ No CAS ]
  • 3
  • [ 627-31-6 ]
  • [ 69506-85-0 ]
  • 1,1':3,3'-bis(trimethylene)bis(imidazolium) diiodide [ No CAS ]
  • 4
  • [ 627-31-6 ]
  • [ 69506-85-0 ]
  • (CH2C3H3N2CH2)4(CH2)4(4+)*4I(1-)=((CH2C3H3N2CH2)4(CH2)4)I4 [ No CAS ]
  • 1,1':3,3'-bis(trimethylene)bis(imidazolium) diiodide [ No CAS ]
  • 5
  • [ 627-31-6 ]
  • [ 2456-81-7 ]
  • C21H30N4(2+)*2I(1-) [ No CAS ]
  • 6
  • [ 627-31-6 ]
  • [ 99365-48-7 ]
  • [ 1321984-37-5 ]
YieldReaction ConditionsOperation in experiment
To a solution of <strong>[99365-48-7]4-bromoindolin-2-one</strong> (500 mg, 2.358 mmol) in THF (8 mL) was added slowly a 1M solution of LiHMDS in THF (5.188 ml, 5.188 mmol) via syringe at -78 C under nitrogen. The reaction mixture was stirred at that temperature for 30 min, then 1,3-diiodopropane (0.354 ml, 3.065 mmol) was added. The reaction mixture was warmed slowly to room temperature and stirred overnight. It was quenched with saturated aqueous NH4C1, then extracted with ethyl acetate. The combined organics were concentrated, the residue was purified by silica gel column chromatography with 25% ethyl acetate hexanes. The combined solvent was concentrated to give the title compound (265 mg) with 85 % purity. LCMS m/z = 252.2 [M+H]+.
20 mg To a stirred solution of <strong>[99365-48-7]4-bromoindolin-2-one</strong> (200 mg, 0.943 mmol) in THF (15 mL) was added dropwise n-butyllithium solution 2.5M in hexane (1.3 mL) at 0C. The resulting solution was stirred at 0C for 30min. Tetramethylethylenediamine (383.6 mg, 3.3 mmol) and l,3-diiodopropane (251 mg, 0.849 mmol) were added. The solution was slowly warmed up to room temperature and stirred overnight. The reaction was concentrated. The residue was treated with MeOH and solid was filtered off. The filtrate was concentrated and purified by prep-TLC (EtOAc / Hexanes = 1 / 1) to get 4'-bromospiro[cyclobutane-l,3'-indolin]-2'-one (20 mg).
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