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[ CAS No. 628-21-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 628-21-7
Chemical Structure| 628-21-7
Structure of 628-21-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 628-21-7 ]

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Product Details of [ 628-21-7 ]

CAS No. :628-21-7 MDL No. :MFCD00001099
Formula : C4H8I2 Boiling Point : -
Linear Structure Formula :I(CH2)4I InChI Key :ROUYUBHVBIKMQO-UHFFFAOYSA-N
M.W : 309.92 Pubchem ID :12337
Synonyms :
Chemical Name :1,4-Diiodobutane

Calculated chemistry of [ 628-21-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.27
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.66 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.25
Log Po/w (XLOGP3) : 3.56
Log Po/w (WLOGP) : 2.64
Log Po/w (MLOGP) : 3.29
Log Po/w (SILICOS-IT) : 2.87
Consensus Log Po/w : 2.92

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.81
Solubility : 0.0484 mg/ml ; 0.000156 mol/l
Class : Soluble
Log S (Ali) : -3.25
Solubility : 0.176 mg/ml ; 0.000568 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.38
Solubility : 0.128 mg/ml ; 0.000414 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.83

Safety of [ 628-21-7 ]

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 [ 628-21-7 ]

* 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 [ 628-21-7 ]

[ 628-21-7 ] Synthesis Path-Downstream   1~7

  • 1
  • [ 628-21-7 ]
  • [ 2905-56-8 ]
  • [ 121968-63-6 ]
  • 2
  • [ 628-21-7 ]
  • [ 2986-17-6 ]
  • <i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>'''-tetraisopropyl-<i>S,S'</i>-butanediyl-bis-isothiourea [ No CAS ]
  • 3
  • [ 628-21-7 ]
  • [ 105228-46-4 ]
  • [ 136707-37-4 ]
  • 4
  • [ 628-21-7 ]
  • [ 7499-66-3 ]
  • [ 136924-72-6 ]
  • 5
  • [ 628-21-7 ]
  • [ 111628-39-8 ]
  • [ 159731-48-3 ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate; In dichloromethane; N,N-dimethyl-formamide; A 245 mg portion of potassium carbonate was added to 300 mg of 2-(1-piperazinyl)benzoxazole which had been dissolved in 5 ml of DMF, and the reaction was carried out for 30 minutes. Under cooling with ice, 0.23 ml of 1,4-diiodobutane was added to the resulting solution, and the reaction was carried out for 1 hour at the same temperature and then for 2 hours at room temperature. The reaction solution was concentrated under a reduced pressure, and the resulting residue was dissolved in 300 ml of dichloromethane and extracted three times with 100 ml of water. Thereafter, the aqueous layers were combined and lyophilized. By purifying the residue by Diaion HP-20 (Mitsubishi Chemicals), 175 mg of the title compound was obtained. NMR (CD3 OD) δ: 7.39 (1H, d), 7.36 (1H, d), 7.23 (1H, t), 7.12 (1H, t), 4.06 (4H, brs), 3.75 (4H, t), 3.70 (4H, t), 2.28 (4H, brs)
  • 6
  • [ 628-21-7 ]
  • [ 172681-47-9 ]
  • [ 1061566-46-8 ]
  • 7
  • [ 628-21-7 ]
  • [ 197376-47-9 ]
  • ethyl 1-(6-chloropyridin-3-yl)cyclopentanecarboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
0.75 g To a solution of <strong>[197376-47-9]ethyl (6-chloropyridin-3-yl)acetate</strong> (2.4 g) in N,N-dimethylformamide (18 mL) was added sodium hydride (60% in mineral oil, 1.2 g) under ice-cooling, and the mixture was stirred for 40 min. To the reaction mixture was added 1,4-diiodobutane (4.3 mL), and the mixture was stirred at room temperature for 2 hr. To the reaction mixture was added water, and the mixture was extracted with ethyl acetate. The obtained organic layer was washed with saturated brine, and dried over anhydrous magnesium sulfate, and the solvent was evaporated under reduced pressure. The residue was purified by silica gel column chromatography (hexane/ethyl acetate) to give the title compound (0.75 g). (1576) MS(ESI+): [M+H]+ 253.8
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