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[ CAS No. 3034-41-1 ]

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3d Animation Molecule Structure of 3034-41-1
Chemical Structure| 3034-41-1
Chemical Structure| 3034-41-1
Structure of 3034-41-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 3034-41-1 ]

CAS No. :3034-41-1 MDL No. :MFCD00159683
Formula : C4H5N3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :HSCOLDQJZRZQMV-UHFFFAOYSA-N
M.W :127.10 Pubchem ID :18209
Synonyms :

Calculated chemistry of [ 3034-41-1 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.25
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 32.31
TPSA : 63.64 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) : -7.39 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.81
Log Po/w (XLOGP3) : -0.44
Log Po/w (WLOGP) : 0.33
Log Po/w (MLOGP) : 0.06
Log Po/w (SILICOS-IT) : -1.67
Consensus Log Po/w : -0.18

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.7
Solubility : 25.6 mg/ml ; 0.201 mol/l
Class : Very soluble
Log S (Ali) : -0.43
Solubility : 47.1 mg/ml ; 0.371 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.14
Solubility : 92.5 mg/ml ; 0.728 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.08

Safety of [ 3034-41-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 3034-41-1 ]

* 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.

  • Upstream synthesis route of [ 3034-41-1 ]
  • Downstream synthetic route of [ 3034-41-1 ]

[ 3034-41-1 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 553-90-2 ]
  • [ 3034-38-6 ]
  • [ 3034-41-1 ]
  • [ 3034-42-2 ]
Reference: [1] Tetrahedron Letters, 1984, vol. 25, # 18, p. 1957 - 1960
  • 2
  • [ 616-47-7 ]
  • [ 3034-41-1 ]
  • [ 3034-42-2 ]
Reference: [1] Journal of the Chemical Society, 1924, vol. 125, p. 1434
[2] Synthesis, 2011, # 17, p. 2859 - 2864
  • 3
  • [ 3034-38-6 ]
  • [ 77-78-1 ]
  • [ 3034-41-1 ]
  • [ 3034-42-2 ]
Reference: [1] Liebigs Annalen der Chemie, 1987, p. 77 - 80
[2] Journal of the Chemical Society, 1925, vol. 127, p. 576
[3] Tetrahedron Letters, 1984, vol. 25, # 18, p. 1957 - 1960
  • 4
  • [ 616-47-7 ]
  • [ 3034-41-1 ]
  • [ 3034-42-2 ]
  • [ 19183-15-4 ]
Reference: [1] Synthesis, 2011, # 17, p. 2859 - 2864
  • 5
  • [ 212248-40-3 ]
  • [ 74-88-4 ]
  • [ 3034-41-1 ]
  • [ 3034-42-2 ]
Reference: [1] Russian Journal of Organic Chemistry, 1997, vol. 33, # 12, p. 1764 - 1766
  • 6
  • [ 186581-53-3 ]
  • [ 60-29-7 ]
  • [ 3034-38-6 ]
  • [ 3034-41-1 ]
  • [ 3034-42-2 ]
Reference: [1] Journal of the Chemical Society, 1925, vol. 127, p. 576
  • 7
  • [ 3034-38-6 ]
  • [ 77-78-1 ]
  • [ 3034-41-1 ]
  • [ 3034-42-2 ]
Reference: [1] Journal of the Chemical Society, 1925, vol. 127, p. 576
  • 8
  • [ 616-47-7 ]
  • [ 3034-41-1 ]
  • [ 5213-50-3 ]
  • [ 19183-20-1 ]
  • [ 1671-82-5 ]
YieldReaction ConditionsOperation in experiment
1% at 110 - 120℃; for 2 h; Nitration of 1-methylimidazole with Nitric Acid and Sulfuric Acid
Fuming nitric acid (1.5 ml, excess, d.1.544 g/ml) was added to 1-methylimidazole (100 mg, 1.22 mmol) at room temperature with stirring.
Then sulfuric acid (1.5 ml, excess, fuming 30percent SO3) was added slowly from the top of condenser.
After addition, the reaction mixture was heated to 110° C. and then the reaction temperature was maintained between 110-120° C. for 2.0 hrs.
The reaction mixture was cooled to room temperature and the resulting mixture of products was extracted with methylene chloride and the organic phase was dried with Na2SO4/NaHCO3.
Evaporation of the solvent gave 61 mg of oil.
Proton NMR showed that the ratio of the products was 7:25:45:2:1 (corresponding to 1-methyl-4-nitroimidazole, 1-methyl-2-nitroimidazole, 1-methyl-4,5-dinitroimidazole, 1-methyl-2,4-dinitroimidazole, and 1-methyl-2,4,5-trinitroimidazole).
The yield of 1-methyl-2,4,5-trinitroimidazole is less then 1percent based on the integration of the NMR.
Reference: [1] Patent: US7304164, 2007, B1, . Location in patent: Page/Page column 7
  • 9
  • [ 3034-41-1 ]
  • [ 89088-69-7 ]
Reference: [1] Journal of Medicinal Chemistry, 2014, vol. 57, # 1, p. 144 - 158
[2] Journal of Medicinal Chemistry, 2018, vol. 61, # 1, p. 265 - 285
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