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[ CAS No. 18502-05-1 ] 2-(4-Imidazolyl)acetonitrile

Cat. No.: A647655
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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+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 18502-05-1
Chemical Structure| 18502-05-1
Structure of 18502-05-1 * Storage: Sealed in dry,Room Temperature
Purity Size Price USA Stock *0-1 Day Global Stock *5-7 Days Quantity
97% 250mg $35.00 Inquiry Inquiry
97% 1g $44.00 Inquiry Inquiry
97% 5g $143.00 Inquiry Inquiry
97% 10g $237.00 Inquiry Inquiry
97% 25g $338.00 Inquiry Inquiry

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* Storage: Sealed in dry,Room Temperature

* Shipping: Normal

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Product Details of [ 18502-05-1 ]

CAS No. :18502-05-1 MDL No. :MFCD00070306
Formula : C5H5N3 Boiling Point : -
Linear Structure Formula :- InChI Key :DQZBHUXBFNBJLX-UHFFFAOYSA-N
M.W : 107.11 Pubchem ID :571973
Synonyms :

Calculated chemistry of [ 18502-05-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.2
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 28.11
TPSA : 52.47 Ų

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) : -7.13 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.5
Log Po/w (XLOGP3) : -0.25
Log Po/w (WLOGP) : 0.48
Log Po/w (MLOGP) : -1.03
Log Po/w (SILICOS-IT) : 1.23
Consensus Log Po/w : 0.18

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.74
Solubility : 19.4 mg/ml ; 0.181 mol/l
Class : Very soluble
Log S (Ali) : -0.39
Solubility : 43.3 mg/ml ; 0.404 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.66
Solubility : 2.35 mg/ml ; 0.022 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.68

Safety of [ 18502-05-1 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P261-P264-P270-P271-P280-P301+P310+P330-P302+P352+P312+P361+P364-P304+P340+P311-P305+P351+P338+P337+P313-P403+P233-P405-P501 UN#:3439
Hazard Statements:H301+H311+H331-H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 18502-05-1 ]

* 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 [ 18502-05-1 ]

[ 18502-05-1 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 755039-55-5 ]
  • [ 18502-05-1 ]
  • [ 1313518-38-5 ]
YieldReaction ConditionsOperation in experiment
With caesium carbonate;trans-N,N'-dimethyl-1,2-cyclohexyldiamine; copper(l) iodide; In N,N-dimethyl-formamide; at 110℃; for 18.0h;Inert atmosphere; sealed vial; A mixture of intermediate B (150 mg, 0.509 mmol), 2-(lH-imidazol-4- yl)acetonitrile (1.01 mmol, 2 equivalents, 108 mg), Cul (0.1 equivalents, 0.0509 mmol, 10 mg), trans-1,2 bis(methylamino)cyclohexane (14 mg, 0.102 mmol) and CS2CO3 (1.01 mmol, 331 mg) in DMF (1 mL) was purged with nitrogen and was subsequently heated in a sealed vial at 110 C for 18 h. The reaction was diluted with ethyl acetate, filtered through Celite and evaporated. The residue was purified by reverse phase preparative HPLC and lyophilized to give the title compound (185 mg). ^ MR CDCls) delta: 8.66 (s, 1H), 7.91 (s, 1H), 7.76 (s, 1H), 4.31-4.37 (m, 2H), 3.91 (s, 2H), 3.38 (s, 3H), 1.70-2.13 (m, 10H), and 0.93 ppm (t, J= 7.4 Hz, 3H); LCMS: 366.1 m/z (M+H)+; ret. Time: 3.444 min (Analytical Method A).
  • 2
  • [ 755039-55-5 ]
  • [ 18502-05-1 ]
  • [ 1313518-55-6 ]
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