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[ CAS No. 13924-94-2 ] {[proInfo.proName]}

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Chemical Structure| 13924-94-2
Chemical Structure| 13924-94-2
Structure of 13924-94-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 13924-94-2 ]

CAS No. :13924-94-2 MDL No. :MFCD09753440
Formula : C6H7N3O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :RPEZSZAVQOVHCZ-UHFFFAOYSA-N
M.W : 153.14 Pubchem ID :14536427
Synonyms :

Calculated chemistry of [ 13924-94-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 37.72
TPSA : 78.1 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.83 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.95
Log Po/w (XLOGP3) : -0.84
Log Po/w (WLOGP) : -0.15
Log Po/w (MLOGP) : -1.03
Log Po/w (SILICOS-IT) : 0.02
Consensus Log Po/w : -0.21

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.53
Solubility : 45.0 mg/ml ; 0.294 mol/l
Class : Very soluble
Log S (Ali) : -0.32
Solubility : 73.4 mg/ml ; 0.479 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.35
Solubility : 6.78 mg/ml ; 0.0443 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.0

Safety of [ 13924-94-2 ]

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

Application In Synthesis of [ 13924-94-2 ]

* 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 [ 13924-94-2 ]

[ 13924-94-2 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 1380646-44-5 ]
  • [ 13924-94-2 ]
  • [ 54013-06-8 ]
  • [ 1380646-64-9 ]
  • [ 1380645-91-9 ]
YieldReaction ConditionsOperation in experiment
12%; 20% With dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine; In dichloromethane; N,N-dimethyl-formamide; at 20℃; Example 15 5-[3-(4-Fluoro-phenyl)-2-(4-methanesulfonyl-phenyl)-propionylamino]-pyrazine-2-carboxylic acid ethyl ester To a suspension of a mixture of <strong>[54013-06-8]5-amino-pyrazine-2-carboxylic acid ethyl ester</strong> and 5-amino-pyrazine-2-carboxylic acid methyl ester (approximately 2:1) in CH2Cl2 (40 mL) was added DIEA (1.04 mL, 6 mmol) and DMF (5 mL). To the resulting suspension was added 3-(4-fluorophenyl)-2-(4-methanesulfonylphenyl)propionic acid (prepared as described in example 14, 1.5 g, 4.7 mmol), DMAP (0.17 g, 1.4 mmol) and EDC.HCl (1.08 g, 5.6 mmol) followed by additional CH2Cl2 (10 mL) and DMF (6 mL). The resulting solution was stirred at room temperature overnight. The reaction mixture was poured onto 0.01% aqueous HCl and extracted 3 times into CH2Cl2. The combined organic layer was dried over Na2SO4 and concentrated in vacuo. Purification by chromatography (silica, 30%-50% ethyl acetate/hexanes stepwise gradient), followed by re-purification of the mixed fractions by chromatography (50% ethyl acetate/hexanes) afforded the front-running product, 5-[3-(4-fluorophenyl)-2-(4-methanesulfonylphenyl)-propionylamino]-pyrazine-2-carboxylic acid ethyl ester (438 mg, 20%): m.p. 99-100 C., LC/MS-ESI observed [M+H]+ 472; and the back-running product, 5-[3-(4-fluoro-phenyl)-2-(4-methanesulfonylphenyl)propionylamino]-pyrazine-2-carboxylic acid methyl ester (260 mg, 12%): m.p. 106-107 C., LC/MS-ESI observed [M+H]+ 458.
  • 2
  • [ 13924-94-2 ]
  • [ 119999-22-3 ]
  • methyl 5-((3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)amino)pyrazine-2-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
63% With tris-(dibenzylideneacetone)dipalladium(0); caesium carbonate; 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl; In toluene; at 120 - 125℃; for 22h;Inert atmosphere; a. Methyl 5-((3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yI)amino)pyrazine-2- carboxylate (93). To a solution of 77 (1.1303 g, 4.02 mmol), 92 (0.5969 g, 3.90 mmol), CsCO3 (3.12 g, 9.58 mmol), rac-B1NAP (0.1868 g, 0.30 mmol) in toluene (4.5 mL) in a 100 mL round-bottomed flask was added Pd2(dba)3 (0.1780 g, 0.19 mmol). The solution was sparged with nitrogen for 5 mm., then a reflux condenser was fitted to the flask, the atmosphere was evacuated and back-filled with nitrogen (three times), and the reaction was heated to reflux with stirring in an oil bath (125- 120 C) for 22h. After cooling the reaction to room temperature, excess cesium carbonate and other solid particulates were filtered and washed with ethyl acetate, and the organic filtrate was concentrated in vacuo to give a crude product that was purified by column chromatography (150 mL Si02, 20% ethyl acetate:hexanes to 25% ethyl acetate: hexanes) to give 93 (0.8727 g, 63%) as a crystalline solid, m.p. 134.9-137.1 C: ?H NMR (400 MHz, CDC13)6 8.81 (d,J= 1.2, 1H), 8.08 (d,J = 1.6, 1H), 7.32 (s, 1H), 7.20 (s, 1H), 7.03 (br s, 1H), 3.95 (s, 3H), 2.22 (s, 3H), 1.68 (s, 4H), 1.28 (s, 6H), 1.24 (s, 6H); ?3C NMR (100.6 MHz, CDC13) 164.8, 154.3, 145.4, 144.1, 143.6, 132.8, 130.7,129.5, 129.3, 122.2, 52.3, 34.9, 34.8, 34.1, 33.9, 31.8, 31.7, 17.6; IR(neat) 3162, 2961, 1712, 1542, 1306, 1271, 1129 cm1 ES-MS (M+Na)+ calcd for C21H27N3O2Na 376.2001, found 376.2006.
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