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Chemistry
Heterocyclic Building Blocks
Pyrazoles
4-Iodo-1-methyl-1H-pyrazole-3-carboxylic acid
Chemistry
Heterocyclic Building Blocks
Organic Building Blocks
Pyrazoles
Carboxylic Acids Iodides

[ CAS No. 6647-98-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 6647-98-9
Chemical Structure| 6647-98-9
Chemical Structure| 6647-98-9
Structure of 6647-98-9 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 6647-98-9 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification
Alternatived Products of [ 6647-98-9 ]

Product Details of [ 6647-98-9 ]

CAS No. :6647-98-9 MDL No. :MFCD00465278
Formula : C5H5IN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :UQPXGRAYQOWZOD-UHFFFAOYSA-N
M.W : 252.01 Pubchem ID :619777
Synonyms :

Calculated chemistry of [ 6647-98-9 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.2
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.17
TPSA : 55.12 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) : -7.31 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.25
Log Po/w (XLOGP3) : 0.74
Log Po/w (WLOGP) : 0.72
Log Po/w (MLOGP) : 0.6
Log Po/w (SILICOS-IT) : 0.73
Consensus Log Po/w : 0.81

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.17
Solubility : 1.69 mg/ml ; 0.00672 mol/l
Class : Soluble
Log S (Ali) : -1.48
Solubility : 8.41 mg/ml ; 0.0334 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.13
Solubility : 18.9 mg/ml ; 0.0748 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.83

Safety of [ 6647-98-9 ]

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 [ 6647-98-9 ]

* 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 [ 6647-98-9 ]
  • Downstream synthetic route of [ 6647-98-9 ]

[ 6647-98-9 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 179692-08-1 ]
  • [ 74-88-4 ]
  • [ 6647-98-9 ]
YieldReaction ConditionsOperation in experiment
60%
Stage #1: With sodium hydride In tetrahydrofuran; mineral oil at 0 - 20℃;
Stage #2: at 0 - 20℃;
Stage #3: With water; sodium hydroxide In tetrahydrofuran; mineral oil at 20℃; 		NaH (60percent dispersion in mineral oil, 0.72 g, 18 mmol, 1.2 eq) was added in portions to a mixture of ethyl 4-iodo-1H-pyrazole-3-carboxylate (4.2 g, 15 mmol, 1.0 eq) and anhydrous THF (15 mL) at 0°C. Once addition of NaH was complete, the mixture was stirred for an additional 30 min at 0°C and 1h at RT. The mixture was re-cooled to 0°C and then MeI (1.0 mL, 16.5 mmol, 1.1 eq) was added. When the reaction mixture solidified, the cold bath was removed and the mixture was maintained at RT for 1h. When the starting material was consumed as judged by analytical HPLC, H2O (0.5 mL) was added slowly to quench the reaction and then NaOH solution (2 M, 1.0 eq) was added slowly with stirring. The mixture was stirred at rt until hydrolysis of the ester was complete (1-2 h). The light-yellow suspension was filtered and the resulting yellow solid was collected. The filtrate was concentrated in vacuo and then washed with hexanes to remove the mineral oil. The resulting aqueous layer and solid were combined and acidified with 6N HCl to pH 12. The aqueous was extracted with EtOAc (3x). The combined organics were washed with brine, dried (Na2SO4), and concentrated to afford the title acid as a pale yellow solid that was used without further purification.
Reference： [1] Patent: WO2017/139603, 2017, A1, . Location in patent: Page/Page column 94
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Reference： [1] Bulletin of the Academy of Sciences of the USSR, Division of Chemical Science (English Translation), 1980, vol. 29, # 5, p. 778 - 784[2] Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, 1980, # 5, p. 1071 - 1077
[3] Russian Chemical Bulletin, 2014, vol. 63, # 2, p. 360 - 367[4] Izv. Akad. Nauk, Ser. Khim., 2014, # 2, p. 360 - 367
[5] Russian Chemical Bulletin, 2013, vol. 62, # 4, p. 1044 - 1051[6] Izv. Akad. Nauk, Ser. Khim., 2013, vol. 62, # 4, p. 1043 - 1050,8
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  • [ 6647-98-9 ]
Reference： [1] J. Gen. Chem. USSR (Engl. Transl.), 1982, vol. 52, # 11, p. 2291 - 2296[2] Zhurnal Obshchei Khimii, 1982, vol. 52, # 11, p. 2592 - 2598

Tags: 6647-98-9 synthesis path| 6647-98-9 SDS| 6647-98-9 COA| 6647-98-9 purity| 6647-98-9 application| 6647-98-9 NMR| 6647-98-9 COA| 6647-98-9 structure

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