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[ CAS No. 13369-83-0 ] {[proInfo.proName]}

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Chemical Structure| 13369-83-0
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Product Details of [ 13369-83-0 ]

CAS No. :13369-83-0 MDL No. :MFCD00210162
Formula : C4H4IN3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :MFMHRKLNVLTIAV-UHFFFAOYSA-N
M.W : 253.00 Pubchem ID :86313756
Synonyms :

Calculated chemistry of [ 13369-83-0 ]      Expand+

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 : 1.0
Molar Refractivity : 45.09
TPSA : 74.5 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) : -6.91 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.81
Log Po/w (XLOGP3) : 1.31
Log Po/w (WLOGP) : 1.23
Log Po/w (MLOGP) : 0.3
Log Po/w (SILICOS-IT) : 0.4
Consensus Log Po/w : 0.81

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.54
Solubility : 0.733 mg/ml ; 0.0029 mol/l
Class : Soluble
Log S (Ali) : -2.48
Solubility : 0.847 mg/ml ; 0.00335 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.96
Solubility : 2.79 mg/ml ; 0.011 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.59

Safety of [ 13369-83-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 13369-83-0 ]

* 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 [ 13369-83-0 ]
  • Downstream synthetic route of [ 13369-83-0 ]

[ 13369-83-0 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 13369-83-0 ]
  • [ 696-23-1 ]
YieldReaction ConditionsOperation in experiment
89 %Chromat. With palladium 10% on activated carbon; hydrogen In methanol at 25℃; for 0.333333 h; (1) In the 5 mL micro-reaction flask,Then, 50 mg of 4-bromo-2-methyl-5-nitroimidazole prepared in Example 1 was added,Add 3 mL of methanol to completely dissolve,And then 5 mg of 10percent palladium on carbon (Pd / C) as catalyst.The reaction flask was placed on a hydrogenation apparatus to pass high purity hydrogen gas, replaced three times, the reaction pressure was adjusted to 100 mmHg,The reaction was stirred at 25 ° C for 30 min.Stop the reaction, centrifuge to remove Pd / C,The remaining liquid was evaporated under reduced pressure to give 2-methyl-5-nitroimidazole,The yield was 47percent by HPLC analysis.
Reference: [1] Patent: CN106674123, 2017, A, . Location in patent: Paragraph 0039; 0040
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