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[ CAS No. 1197239-37-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1197239-37-4
Chemical Structure| 1197239-37-4
Chemical Structure| 1197239-37-4
Structure of 1197239-37-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1197239-37-4 ]

CAS No. :1197239-37-4 MDL No. :MFCD09759162
Formula : C10H21ClN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :RYHBULZGXHADRD-UHFFFAOYSA-N
M.W : 236.74 Pubchem ID :45156792
Synonyms :

Calculated chemistry of [ 1197239-37-4 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.9
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 62.26
TPSA : 64.35 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) : -6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.77
Log Po/w (WLOGP) : 2.19
Log Po/w (MLOGP) : 1.15
Log Po/w (SILICOS-IT) : 0.35
Consensus Log Po/w : 1.09

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.16
Solubility : 1.64 mg/ml ; 0.00694 mol/l
Class : Soluble
Log S (Ali) : -2.74
Solubility : 0.432 mg/ml ; 0.00182 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.4
Solubility : 9.34 mg/ml ; 0.0394 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.05

Safety of [ 1197239-37-4 ]

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 [ 1197239-37-4 ]

* 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.

  • Downstream synthetic route of [ 1197239-37-4 ]

[ 1197239-37-4 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 1422772-52-8 ]
  • [ 1197239-37-4 ]
  • [ 1426421-27-3 ]
YieldReaction ConditionsOperation in experiment
99% With N-ethyl-N,N-diisopropylamine; HATU; In N,N-dimethyl-formamide; at 20.0℃; Example 37.2-(6-Chloro-l-methyl-lH-indazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid (3-amino- cyclopentyl)-amideStep 1(3 - { [2-(6-Chloro-l -methyl- 1 H-indazol-3 -yl)-5 -(2-trimethylsilanyl-ethoxymethyl)-5H- pyrrolo -b]pyrazine-7-carbonyl]-amino} -cyclopentyl)-carbamic acid tert-butyl esterA round-bottomed flask was charged with 2-(6-chloro-l-methyl-lH-indazol-3-yl)-5-(2- trimethylsilanyl-ethoxymethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid (300 mg, 0.66 mmol) and <strong>[1197239-37-4](3-aminocyclopentyl)-carbamic acid tert-butylester hydrochloride</strong> (233 mg, 0.98 mmol). DMF (3 ml) was added followed by HATU (274 mg, 0.72 mmol) and N,N- diisopropylethylamine (0.30 ml, 1.72 mmol). The reaction mixture was stirred at room temperature for 30 min. Additional DMF (2 ml) was added and the light yellow suspension was stirred at room temperature overnight. Water was added and the resulting suspension was filtered, washed with water and petroleum ether and dried under high vacuum to afford 413 mg (99%) of (3 - { [2-(6-chloro- 1 -methyl- 1 H-indazol-3 -yl)-5 -(2-trimethylsilanyl-ethoxymethyl)-5H- pyrrolo[2,3-b]pyrazine-7-carbonyl]-amino}-cyclopentyl)-carbamic acid tert-butyl ester as an off- white powder. The isolated product was determined to be a single diastereomer of unknown relative stereochemistry by NMR analysis.
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