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[ CAS No. 4949-69-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 4949-69-3
Chemical Structure| 4949-69-3
Structure of 4949-69-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 4949-69-3 ]

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Product Details of [ 4949-69-3 ]

CAS No. :4949-69-3 MDL No. :MFCD01569451
Formula : C7H8IN Boiling Point : -
Linear Structure Formula :- InChI Key :UISBOJCPTKUBIC-UHFFFAOYSA-N
M.W : 233.05 Pubchem ID :2734275
Synonyms :

Calculated chemistry of [ 4949-69-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.53
TPSA : 26.02 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.78
Log Po/w (XLOGP3) : 2.13
Log Po/w (WLOGP) : 2.19
Log Po/w (MLOGP) : 2.72
Log Po/w (SILICOS-IT) : 2.55
Consensus Log Po/w : 2.28

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.12
Solubility : 0.177 mg/ml ; 0.000758 mol/l
Class : Soluble
Log S (Ali) : -2.31
Solubility : 1.15 mg/ml ; 0.00492 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.38
Solubility : 0.0965 mg/ml ; 0.000414 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.45

Safety of [ 4949-69-3 ]

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 [ 4949-69-3 ]

* 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.

  • Downstream synthetic route of [ 4949-69-3 ]

[ 4949-69-3 ] Synthesis Path-Downstream   1~17

  • 1
  • [ 21368-28-5 ]
  • [ 4949-69-3 ]
  • <i>N</i>-(4-chloro-phenyl)-<i>N</i>'-(4-iodo-3-methyl-phenyl)-urea [ No CAS ]
  • 2
  • [ 14917-59-0 ]
  • [ 4949-69-3 ]
  • <i>N</i>-(4-bromo-phenyl)-<i>N</i>'-(4-iodo-3-methyl-phenyl)-urea [ No CAS ]
  • 3
  • [ 50625-49-5 ]
  • [ 4949-69-3 ]
  • <i>N</i>-(3-chloro-phenyl)-<i>N</i>'-(4-iodo-3-methyl-phenyl)-urea [ No CAS ]
  • 5
  • [ 2733-41-7 ]
  • [ 4949-69-3 ]
  • <i>N</i>-(4-iodo-3-methyl-phenyl)-<i>N</i>'-(4-nitro-phenyl)-urea [ No CAS ]
  • 10
  • [ 6633-29-0 ]
  • [ 4949-69-3 ]
  • <i>N</i>-(4-iodo-3-methyl-phenyl)-<i>N</i>'-(4-methyl-3,5-dinitro-phenyl)-urea [ No CAS ]
  • 12
  • [ 590-28-3 ]
  • [ 4949-69-3 ]
  • (4-iodo-3-methyl-phenyl)-urea [ No CAS ]
  • 15
  • [ 4949-69-3 ]
  • [ 100-28-7 ]
  • <i>N</i>-(4-iodo-3-methyl-phenyl)-<i>N</i>'-(4-nitro-phenyl)-urea [ No CAS ]
  • 16
  • [ 100377-05-7 ]
  • [ 108-44-1 ]
  • [ 4949-69-3 ]
  • 17
  • [ 108-44-1 ]
  • [ 4949-69-3 ]
YieldReaction ConditionsOperation in experiment
90% With 1,4-dibenzyl-1,4-diazoniabicyclo[2.2.2]octane dichloroiodate; In neat (no solvent); at 20℃; for 0.25h; General procedure: General procedure for the iodination of aryl amines under solvent-free conditions.DBDABCODCI (0.5 mmol) and aryl amine (1 mmol) were triturated together in a porcelainmortar at room temperature. After completing reaction which monitored by TLC, the ethylacetate added to mixture and filtered, the organic layer washed with 5% aqueous sodiumthiosulfate, and dried over MgSO4. The solvent was removed in vacuum and the crude mixturewas purified by column chromatography using ethyl acetate and hexane mixture and analyzedby m.p. and 1H NMR spectroscopy.
70% With iodine; sodium carbonate; In cyclohexane; water; at 20℃; for 0.5h; General procedure: To a clean 50 mL round bottomed flask equipped with a large stir bar was added the substrate (10 mmol) followed by cyclohexane (ca. 6.0 mL to maintain the reaction concentration of 1.67 M) and an aqueous saturated solution of sodium carbonate (2.8 mL). Finally, iodine beads (11 mmol) were added as a solid and the flask was sealed with a septum and vented with a needle to the open atmosphere. The reaction was allowed to stir for the specified time at room temperature unless otherwise noted (see refPreviewPlaceHolderTable 1). The reaction mixture was poured into a separatory funnel with the aid of ethyl acetate or MTBE (2-3 mL) with additional aqueous saturated sodium carbonate (1 mL). The organic layer was washed twice with an aqueous saturated solution of sodium bisulfite (4 mL) and brine (5 mL), dried over sodium sulfate, and concentrated in vacuo to provide crude iodinated product. The products were purified by crystallization (if crystalline) from hexanes. Column chromatography (ethyl acetate/hexanes) was performed on the oils.
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