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[ CAS No. 1739-84-0 ] {[proInfo.proName]}

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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
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Chemical Structure| 1739-84-0
Chemical Structure| 1739-84-0
Structure of 1739-84-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1739-84-0 ]

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Product Citations

Product Details of [ 1739-84-0 ]

CAS No. :1739-84-0 MDL No. :MFCD00005294
Formula : C5H8N2 Boiling Point : No data available
Linear Structure Formula :(CH3)2(CH)2CN2 InChI Key :GIWQSPITLQVMSG-UHFFFAOYSA-N
M.W : 96.13 Pubchem ID :15617
Synonyms :

Calculated chemistry of [ 1739-84-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.4
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 28.46
TPSA : 17.82 ?2

Pharmacokinetics

GI absorption : High
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) : -6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.35
Log Po/w (XLOGP3) : 0.41
Log Po/w (WLOGP) : 0.73
Log Po/w (MLOGP) : -0.06
Log Po/w (SILICOS-IT) : 0.83
Consensus Log Po/w : 0.65

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.22
Solubility : 5.75 mg/ml ; 0.0599 mol/l
Class : Very soluble
Log S (Ali) : -0.35
Solubility : 42.9 mg/ml ; 0.446 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.1
Solubility : 7.67 mg/ml ; 0.0798 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.11

Safety of [ 1739-84-0 ]

Signal Word:Danger Class:8
Precautionary Statements:P501-P260-P270-P264-P280-P303+P361+P353-P301+P330+P331-P363-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P405 UN#:3263
Hazard Statements:H302-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1739-84-0 ]

* 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 [ 1739-84-0 ]

[ 1739-84-0 ] Synthesis Path-Downstream   1~8

  • 1
  • [ 694-31-5 ]
  • [ 6338-45-0 ]
  • [ 10447-93-5 ]
  • [ 1739-84-0 ]
  • 3
  • [ 694-31-5 ]
  • [ 10447-93-5 ]
  • [ 1739-84-0 ]
  • [ 60375-51-1 ]
  • (E)-2-methyl-2-(N-methylamino)ethenyl isocyanide [ No CAS ]
  • 4
  • [ 1739-84-0 ]
  • [ 24134-09-6 ]
YieldReaction ConditionsOperation in experiment
With N-Bromosuccinimide; In dichloromethane; at 0℃; for 2h; A mixture of 1,2-dimethyl-1H-imidazole (2.80 g, 29.1 mmol) and NBS (5.40 g, 30.3 mmol) in dichloromethane (100 mL) was stirred for 2 hours at 0 C. and diluted with 100 mL of dichloromethane. The mixture was washed with 3×200 mL of H2O, dried over anhydrous sodium sulfate, filtered, and concentrated under vacuum. The residue was purified by flash column chromatography (silica gel column, 10:1 CH2Cl2/MeOH) to give the title compound as a pink solid.
3.78 g With N-Bromosuccinimide; In N,N-dimethyl-formamide; at 25℃; for 3h;Inert atmosphere; To a solution of 1,2-dimethyl-1H-imidazole (1a) (96 mg, 1 mmol) in DMF (5 mL), was added NBS (169 mg, 0,95 mmol) and the resulting reaction mixture was stirred in the dark at room temperature for 3 h. The orange-yellowish solution thus obtained was diluted with EtOAc (50 mL), washed with a 10% aqueous solution of NaOH (2 x 50 mL), water (50 mL) and brine (50 mL). The aqueous phases were back-extracted with EtOAc (50 mL) and the combined organic phases dried over Na2SO4 and filtered. The solvent was removed at reduced pressure, affording the title compound as colorless crystals (3.78 g, 76%).
  • 5
  • [ 1739-84-0 ]
  • [ 162709-84-4 ]
  • 1,2-dimethyl-3-[3,4,5-tris(dodecycloxy)benzyl]imidazolium chloride [ No CAS ]
  • 6
  • [ 1739-84-0 ]
  • [ 4263-52-9 ]
  • [ 1358796-90-3 ]
  • 7
  • [ 1739-84-0 ]
  • [ 40299-87-4 ]
  • [ 1456904-75-8 ]
  • 8
  • [ 1739-84-0 ]
  • [ 40299-87-4 ]
  • [ 1456904-61-2 ]
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