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[ CAS No. 17288-32-3 ] {[proInfo.proName]}

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Chemical Structure| 17288-32-3
Chemical Structure| 17288-32-3
Structure of 17288-32-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 17288-32-3 ]

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Product Details of [ 17288-32-3 ]

CAS No. :17288-32-3 MDL No. :MFCD11053752
Formula : C10H10N2O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :NOWHXIDXMNNYBL-UHFFFAOYSA-N
M.W : 190.20 Pubchem ID :11579250
Synonyms :

Calculated chemistry of [ 17288-32-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.2
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 52.18
TPSA : 54.98 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.84
Log Po/w (XLOGP3) : 1.62
Log Po/w (WLOGP) : 1.74
Log Po/w (MLOGP) : 0.8
Log Po/w (SILICOS-IT) : 2.17
Consensus Log Po/w : 1.63

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.32
Solubility : 0.916 mg/ml ; 0.00481 mol/l
Class : Soluble
Log S (Ali) : -2.39
Solubility : 0.78 mg/ml ; 0.0041 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.39
Solubility : 0.0768 mg/ml ; 0.000404 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.99

Safety of [ 17288-32-3 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338-P310 UN#:
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 17288-32-3 ]

* 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 [ 17288-32-3 ]

[ 17288-32-3 ] Synthesis Path-Downstream   1~4

  • 2
  • 2-[(E)-2-Chloro-pyridin-3-ylimino]-propionic acid ethyl ester [ No CAS ]
  • [ 17288-32-3 ]
  • 3
  • [ 17288-32-3 ]
  • [ 889658-85-9 ]
YieldReaction ConditionsOperation in experiment
61% With N-Bromosuccinimide; In dichloromethane; at 0 - 20℃; for 16h; N-Bromosuccinimide (15.4 g, 86.5 mmcl) was added to a 0 °C solution of ethyl 1 H-pyrrolo[3,2-b]pyridine-2-carboxylate (15.0 g, 78.9 mmol) in dichloromethane (150 mL), and the reaction mixture was stirred at room temperature for 16 hours. Afteraddition of dichloromethane (150 mL) and water (200 mL), the aqueous layer was extracted with dichloromethane (3 x 150 mL). The combined organic layers were washed with saturated aqueous sodium chloride solution (5 x 50 mL), dried over sodium sulfate, filtered, and concentrated in vacuo. Silica gel chromatography (Gradient: 0percent to 50percent ethyl acetate in petroleum ether) afforded the product as a yellowsolid. Yield: 13 g, 48 mmol, 61percent. NMR (400 MHz, CDCI3) oe 9.94 (br s, 1 H), 8.65 (dd, J=4.5, 1.1 Hz, 1H), 7.78 (dd, J=8.4, 1.0 Hz, 1H), 7.31 (dd, J=8.4, 4.5 Hz, 1H), 4.49 (q, J=7.1 Hz, 2H), 1.45 (t, J=7.1 Hz, 3H).
With pyridine; pyridinium hydrobromide perbromide; at 50℃; for 0.25h; Ethyl 3-bromo-1H-pyrrolo[3,2-b]pyridine-2-carboxylate 0.9 g of pyridinium tribromide in 5 ml of pyridine is added slowly, at 0° C. under argon, to a solution of 0.5 g of <strong>[17288-32-3]ethyl 1H-pyrrolo[3,2-b]pyridine-2-carboxylate</strong> in 12 ml of pyridine. The solution is then heated at 50° C. for 15 min and then poured onto 100 ml of ice-cold water. The solid formed is filtered off, washed with water, and filter-dried. After drying under vacuum, 0.56 g of ethyl 3-bromo-1H-pyrrolo[3,2-b]pyridine-2-carboxylate are obtained, the characteristics of which are as follows: MS (ES+) spectrum: m/z=270 [MH]+ Melting point=180° C. (Koefler bench). IR spectrum (KBr): 2983; 2841; 2681; 1711; 1513; 1374; 1346; 1261 1209; 1012; 767 and 651 cm-1
  • 4
  • [ 617-35-6 ]
  • [ 17288-32-3 ]
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