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[ CAS No. 26510-52-1 ] {[proInfo.proName]}

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Chemical Structure| 26510-52-1
Chemical Structure| 26510-52-1
Structure of 26510-52-1 * Storage: {[proInfo.prStorage]}

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Product Details of [ 26510-52-1 ]

CAS No. :26510-52-1 MDL No. :MFCD00094022
Formula : C10H11NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :FQHXWZMJALFSJJ-UHFFFAOYSA-N
M.W : 193.20 Pubchem ID :2736461
Synonyms :

Calculated chemistry of [ 26510-52-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 5
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 50.14
TPSA : 56.26 ?2

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) : -6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.53
Log Po/w (XLOGP3) : 1.26
Log Po/w (WLOGP) : 1.22
Log Po/w (MLOGP) : 0.08
Log Po/w (SILICOS-IT) : 1.77
Consensus Log Po/w : 1.17

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.82
Solubility : 2.93 mg/ml ; 0.0152 mol/l
Class : Very soluble
Log S (Ali) : -2.04
Solubility : 1.76 mg/ml ; 0.00912 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.86
Solubility : 0.265 mg/ml ; 0.00137 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.7

Safety of [ 26510-52-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302+H312+H332-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 26510-52-1 ]

* 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.

  • Downstream synthetic route of [ 26510-52-1 ]

[ 26510-52-1 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 26510-52-1 ]
  • [ 20386-22-5 ]
  • 3-(2-Oxo-pyrrolidin-1-yl-imino)-3-pyridin-2-yl-propionic Acid Ethyl Ester [ No CAS ]
YieldReaction ConditionsOperation in experiment
95% In pyridine; at 20℃; for 16h; Ethyl picolinoylacetate (4.7 g, 24.3 mmol) and the product of Preparation 1 (5.0 g, 36.5 mmol) are mixed in 10 ML of pyridine. The reaction mixture is stirred overnight at RT and then evaporated to a solid mass. The crude mixture is purified by MPLC on silica gel (40% EtOAc/Hexanes) to give the title compound, 6.63 g (95%), as a liquid. MS ES+ m/e 276. 1 (M+1).
  • 2
  • [ 26510-52-1 ]
  • [ 20386-22-5 ]
  • [ 700871-80-3 ]
YieldReaction ConditionsOperation in experiment
98% With pyridine; at 20℃; for 20h; B. Preparation of 3-(2-Oxo-pyrrolidin-l-ylimino)-3-(pyridin-2-yl)-propionic acid ethyl ester; Place l-aminopyrrolidin-2-one hydrochloride (Zubek, A. Z. Chem., 1969, 9(2), 58; 155.6 g, 1.14 mol) in a 3 L flask equipped with mechanical stirrer and nitrogen inlet. Add 3-oxo-3-pyridin-2-yl-propionic acid ethyl ester (Preparation 2, Part A; 200 g, 1.04 mol) and pyridine (400 mL). Stir the reaction mixture at room temperature for 20 h.Dilute the mixture with water (500 mL) and extract with toluene (2 x 500 mL). Combine EPO <DP n="19"/>the organic layers, dry (sodium sulfate), filter, and concentrate in vacuo to yield 280 g (98%) of the subtitled compound as a dark oil. MS (ES) m/z = 276 (M+H).
98% With pyridine; at 20℃; for 20h; Place L-AMINOPYRROLIDIN-2-ONE hydrochloride (Zubek, A. Z. CHEM., 1969, 9 (2), 58; 155.6 g, 1.14 mol) in a 3 L flask equipped with mechanical stirrer and nitrogen inlet. Add 3-oxo-3-pyridin-2-yl-propionic acid ethyl ester (200 g, 1.04 mol) then pyridine (400 mL). Stir the reaction mixture at room temperature for 20 h. Dilute the mixture with water (500 mL), and-extract with toluene (2 x 500 mL). Combine the organic layers, dry (sodium sulfate), filter and concentrate in vacuo to yield the subtitled compound as a dark oil (280 g, 98%). MS ES+ M/E 276 (M+1).
98% In pyridine; at 20℃; for 20h; Place l-aminopyrrolidin-2-one hydrochloride (Zubek, A. Z. Chem., 1969, 9 (2), 58 ; 155. 6 g, 1.14 mol) in a 3 L flask equipped with mechanical stirrer and nitrogen inlet. Add 3-oxo-3-pyridin-2-yl-propionic acid ethyl ester (Preparation 3-A ; 200 g, 1.04 mol) and pyridine (400 mL). Stir the reaction mixture at room temperature for 20 h. Dilute the mixture with water (500 mL) and extract with toluene (2 x 500 mL). Combine the organic layers, dry (sodium sulfate), filter, and concentrate in vacuo to yield 280 g (98%) of the subtitled compound as a dark oil. MS ES+ m/e 276 (M+1).
  • 3
  • [ 26510-52-1 ]
  • [ 4922-98-9 ]
  • 2-phenyl-5-(pyridin-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol [ No CAS ]
YieldReaction ConditionsOperation in experiment
40% With acetic acid; at 115℃; for 12h;Inert atmosphere; (a) Ethyl 3-oxo-3-(pyridin-2-yl)propanoate (500 mg, 2.6 mmol) was taken in AcOH (50 mL) in a 250 mL round bottom flask under N2. To it was added <strong>[4922-98-9]3-phenyl-1H-1,2,4-triazol-5-amine</strong> (497 mg, 3.1 mmol). The reaction mixture was heated at 115 °C for 12 h. The reaction mixture was then evaporated to dryness using toluene as an azeotropic solvent and triturated with diethyl ether. This was finally dried under high vacuum which afforded 66b as a deep brown solid (300 mg, 40percent). This was then used in the next step without any further purification. LCMS(ESI) m/z 288.02 [M-H+]; 57percent (purity).
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