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[ CAS No. 136944-79-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 136944-79-1
Chemical Structure| 136944-79-1
Chemical Structure| 136944-79-1
Structure of 136944-79-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 136944-79-1 ]

CAS No. :136944-79-1 MDL No. :MFCD09473436
Formula : C5H5IN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :ZRVNKQJWKJVSSF-UHFFFAOYSA-N
M.W : 252.01 Pubchem ID :15126157
Synonyms :

Calculated chemistry of [ 136944-79-1 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.2
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.58
TPSA : 54.98 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) : -7.09 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.24
Log Po/w (XLOGP3) : 1.05
Log Po/w (WLOGP) : 0.8
Log Po/w (MLOGP) : 0.6
Log Po/w (SILICOS-IT) : 1.8
Consensus Log Po/w : 1.1

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.3
Solubility : 1.26 mg/ml ; 0.00499 mol/l
Class : Soluble
Log S (Ali) : -1.8
Solubility : 4.04 mg/ml ; 0.016 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.27
Solubility : 1.36 mg/ml ; 0.00541 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.95

Safety of [ 136944-79-1 ]

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

Application In Synthesis of [ 136944-79-1 ]

* 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 [ 136944-79-1 ]
  • Downstream synthetic route of [ 136944-79-1 ]

[ 136944-79-1 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 15366-34-4 ]
  • [ 136944-79-1 ]
YieldReaction ConditionsOperation in experiment
61% With N-iodo-succinimide; trifluoroacetic acid In acetonitrile at 20℃; for 3 h; To a solution of lH-pyrazole-3-carboxylic acid methyl ester (0.5 g, 4.3 mmol, 1.1 eq) and NIS (0.97 g, 3.9 mmol, 1 eq) in CH3CN (15 mL) was added CF3COOH (0.1 mL). The mixture was stirred at rt for 3 h, and then concentrated. The resulting residue was partitioned between EtOAc and 5percent NaHC03. The organic layer was separated, dried over Na2S04, filtrated, and concentrated. The resulting residue was purified by chromatography on a silica gel column to give 4-iodo-lH-pyrazole-3-carboxylic acid methyl ester (0.61g, 61percent).
Reference: [1] Journal of Medicinal Chemistry, 2008, vol. 51, # 1, p. 159 - 166
[2] Patent: WO2018/11628, 2018, A1, . Location in patent: Paragraph 00315
[3] Russian Chemical Bulletin, 2010, vol. 59, # 8, p. 1549 - 1555
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