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[ CAS No. 4238-71-5 ] 1-Benzylimidazole

Cat. No.: A135013
Chemical Structure| 4238-71-5
Chemical Structure| 4238-71-5
Structure of 4238-71-5 * Storage: Sealed in dry,Room Temperature
Purity Size Price USA Stock *0-1 Day Global Stock *5-7 Days Quantity
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98% 5g $7.00 Inquiry Inquiry
98% 10g $9.00 Inquiry Inquiry
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* Storage: Sealed in dry,Room Temperature

* Shipping: Normal

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Product Details of [ 4238-71-5 ]

CAS No. :4238-71-5 MDL No. :MFCD00005296
Formula : C10H10N2 Boiling Point : No data available
Linear Structure Formula :C3H3N2CH2C6H5 InChI Key :KKKDZZRICRFGSD-UHFFFAOYSA-N
M.W : 158.20 Pubchem ID :77918
Synonyms :
Chemical Name :1-Benzyl-1H-imidazole

Calculated chemistry of [ 4238-71-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.1
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.98
TPSA : 17.82 Ų

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) : -6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.74
Log Po/w (XLOGP3) : 1.6
Log Po/w (WLOGP) : 1.93
Log Po/w (MLOGP) : 1.36
Log Po/w (SILICOS-IT) : 1.89
Consensus Log Po/w : 1.7

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.38
Solubility : 0.667 mg/ml ; 0.00422 mol/l
Class : Soluble
Log S (Ali) : -1.59
Solubility : 4.11 mg/ml ; 0.026 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.32
Solubility : 0.0761 mg/ml ; 0.000481 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.12

Safety of [ 4238-71-5 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 4238-71-5 ]

* 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 [ 4238-71-5 ]

[ 4238-71-5 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 4238-71-5 ]
  • [ 14172-90-8 ]
  • [ 680593-39-9 ]
  • 2
  • [ 101853-78-5 ]
  • [ 4238-71-5 ]
  • [ 106848-38-8 ]
YieldReaction ConditionsOperation in experiment
With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; sodium tetrahydroborate; N,N,N,N,-tetramethylethylenediamine; In tetrahydrofuran; at 25℃; for 2h;Inert atmosphere; General procedure: PdCl2(dppf), PdCl2(tbpf) and (A.caPhos)PdCl2. A mixture of the halogenated heterocycle (0.66 mmol) in anhydrous THF (13.2 mL) was degassed by bubbling argon for few minutes. Then, PdCl2(dppf) (27.0 mg, 0.033 mmol, 5.0 mol%), TMEDA (0.130 g, 1.12 mmol, 1.7 equiv) and finally NaBH4 (42.4 mg, 1.12 mmol, 1.7 equiv) were introduced in sequence. The mixture was stirred at room temperature under argon for the proper time and then worked up as described above.
  • 3
  • [ 106848-38-8 ]
  • [ 4238-71-5 ]
YieldReaction ConditionsOperation in experiment
65% With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; sodium tetrahydroborate; N,N,N,N,-tetramethylethylenediamine; In tetrahydrofuran; at 25℃; for 41h;Inert atmosphere; General procedure: PdCl2(dppf), PdCl2(tbpf) and (A.caPhos)PdCl2. A mixture of the halogenated heterocycle (0.66 mmol) in anhydrous THF (13.2 mL) was degassed by bubbling argon for few minutes. Then, PdCl2(dppf) (27.0 mg, 0.033 mmol, 5.0 mol%), TMEDA (0.130 g, 1.12 mmol, 1.7 equiv) and finally NaBH4 (42.4 mg, 1.12 mmol, 1.7 equiv) were introduced in sequence. The mixture was stirred at room temperature under argon for the proper time and then worked up as described above.
  • 4
  • [ 4238-71-5 ]
  • [ 1194-21-4 ]
  • 3-(2-amino-6-oxo-1,6-dihydropyrimidin-4-yl)-1-benzyl-1H-imidazolium chloride [ No CAS ]
YieldReaction ConditionsOperation in experiment
26% In 1,2-dichloro-benzene; for 1.5h;Reflux; 4.5 3-(2-Amino-6-oxo-1,6-dihydropyrimidin-4-yl)-1-benzyl-1H-imidazolium chloride (10d) A solution of 146 mg (1.0 mmol) of <strong>[1194-21-4]2-amino-6-chloropyrimidin-4(3H)-one</strong> and 475 mg (3.0 mmol) of 1-benzyl-1H-imidazole in 15 mL of 1,2-dichlorobenzene was heated to reflux temperature over a period of 1.5 h. After cooling, a solid precipitated which was filtered off and thoroughly washed with ethyl acetate. Yield: 79 mg (26percent). Dec>135 °C. 1H NMR (400 MHz, DMSO-d6): delta=5.52 (s, 2H, CH2), 6.20 (s, 1H, 5-H), 7.15 (s, 2H, NH2), 7.39-7.45 (m, 3H, Ar-H), 7.48-7.51 (m, 2H, Ar-H), 7.99 (m, 1H, 5'-H), 8.32 (m, 1H, 4'-H), 9.93 (s, 1H, 2'-H), 11.35 (s, 1H, NH) ppm 13C NMR (100 MHz, DMSO-d6): delta=52.5, 89.5, 119.3, 123.5, 128.5, 128.9, 129.0, 134.3, 135.1, 153.0, 156.2, 162.9 ppm. IR (ATR) 3266, 3109, 2920, 2769, 1644, 1366, 1159, 970, 795 cm-1. MS (ESI-MS): m/z=268.1. HR-ESI-MS [C14H14N5O]: 268.1199, calcd 268.1198.
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