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[ CAS No. 4897-25-0 ] {[proInfo.proName]}

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Chemical Structure| 4897-25-0
Chemical Structure| 4897-25-0
Structure of 4897-25-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 4897-25-0 ]

CAS No. :4897-25-0 MDL No. :MFCD00233664
Formula : C4H4ClN3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :OSJUNMSWBBOTQU-UHFFFAOYSA-N
M.W : 161.55 Pubchem ID :21010
Synonyms :

Calculated chemistry of [ 4897-25-0 ]

Physicochemical Properties

Num. heavy atoms : 10
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 : 37.32
TPSA : 63.64 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.07 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.02
Log Po/w (XLOGP3) : 0.3
Log Po/w (WLOGP) : 0.98
Log Po/w (MLOGP) : -0.49
Log Po/w (SILICOS-IT) : -0.97
Consensus Log Po/w : 0.17

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.33
Solubility : 7.48 mg/ml ; 0.0463 mol/l
Class : Very soluble
Log S (Ali) : -1.2
Solubility : 10.2 mg/ml ; 0.0632 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.78
Solubility : 26.6 mg/ml ; 0.164 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.06

Safety of [ 4897-25-0 ]

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

Application In Synthesis of [ 4897-25-0 ]

* 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.

  • Upstream synthesis route of [ 4897-25-0 ]
  • Downstream synthetic route of [ 4897-25-0 ]

[ 4897-25-0 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 872-49-1 ]
  • [ 4897-25-0 ]
YieldReaction ConditionsOperation in experiment
62% at 100℃; for 3.41667 h; Inert atmosphere; Cooling with ice A solution of 1-methyl-5-chlorimidazole (57.0 g, 0.50 mol) and diluted nitric acid (690 ml, 1.15 mol) was concentrated to dryness. The obtained light-yellow oil (131.40 g) was added dropwise over 85 min in a nitrogen atmosphere to 214 ml ice-cold, concentrated sulfuric acid. Stirring subsequently took place for 2 h at 100° C. in a nitrogen atmosphere. The reaction solution was poured onto 21 of ice and the resultant precipitate was sucked out. This was washed neutral with ice water. 1-methyl-5-chloro-4-nitro-imidazole was obtained as white crystals (45.3 g, 62percent). Melting point: 147.5-148.9° C. 1H NMR (400 MHz, d6-DMSO): δ=7.50 (s, 1H, 2-H), 3.72 (s, 3H, CH3) 13C NMR (100 MHz, d6-DMSO): δ=142.4 (C-4), 134.6 (C-2), 119.6 (C-5), 32.9 (CH3).
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 5, p. 1369 - 1375
[2] Patent: US2017/281501, 2017, A1, . Location in patent: Paragraph 0277-0280
[3] Journal of Medicinal Chemistry, 1996, vol. 39, # 14, p. 2690 - 2695
[4] Bioorganic and Medicinal Chemistry Letters, 2006, vol. 16, # 5, p. 1440 - 1444
[5] Patent: EP1066286, 2009, B1, . Location in patent: Page/Page column 39-40
  • 2
  • [ 19183-15-4 ]
  • [ 4897-25-0 ]
Reference: [1] Polish Journal of Chemistry, 1982, vol. 56, # 10-12, p. 1261 - 1272
  • 3
  • [ 186581-53-3 ]
  • [ 57531-38-1 ]
  • [ 4897-25-0 ]
  • [ 4897-31-8 ]
Reference: [1] Polish Journal of Chemistry, 1982, vol. 56, # 10-12, p. 1261 - 1272
  • 4
  • [ 57531-38-1 ]
  • [ 77-78-1 ]
  • [ 4897-25-0 ]
  • [ 4897-31-8 ]
Reference: [1] Polish Journal of Chemistry, 1982, vol. 56, # 10-12, p. 1261 - 1272
  • 5
  • [ 57531-38-1 ]
  • [ 77-78-1 ]
  • [ 4897-25-0 ]
  • [ 4897-31-8 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1992, # 2, p. 211 - 214
  • 6
  • [ 7664-93-9 ]
  • [ 4531-53-7 ]
  • [ 4897-25-0 ]
Reference: [1] Helvetica Chimica Acta, 1924, vol. 7, p. 714
[2] Journal of the Chemical Society, 1924, vol. 125, p. 1569
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