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[ CAS No. 32974-92-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 32974-92-8
Chemical Structure| 32974-92-8
Structure of 32974-92-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 32974-92-8 ]

CAS No. :32974-92-8 MDL No. :MFCD00038028
Formula : C8H10N2O Boiling Point : -
Linear Structure Formula :- InChI Key :PPJSYGVFDJEMRP-UHFFFAOYSA-N
M.W : 150.18 Pubchem ID :61918
Synonyms :
Chemical Name :1-(3-Ethylpyrazin-2-yl)ethanone

Calculated chemistry of [ 32974-92-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.38
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 42.0
TPSA : 42.85 ?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) : -6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.72
Log Po/w (XLOGP3) : 0.63
Log Po/w (WLOGP) : 1.24
Log Po/w (MLOGP) : -0.42
Log Po/w (SILICOS-IT) : 1.93
Consensus Log Po/w : 1.02

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.44
Solubility : 5.46 mg/ml ; 0.0363 mol/l
Class : Very soluble
Log S (Ali) : -1.1
Solubility : 11.8 mg/ml ; 0.0786 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.76
Solubility : 0.26 mg/ml ; 0.00173 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.82

Safety of [ 32974-92-8 ]

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 [ 32974-92-8 ]

* 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 [ 32974-92-8 ]

[ 32974-92-8 ] Synthesis Path-Downstream   1~12

  • 2
  • [ 32974-92-8 ]
  • 4-ethyl-3-methyl-[1,2,3]triazolo[1,5-<i>a</i>]pyrazine [ No CAS ]
  • 3
  • [ 32974-92-8 ]
  • 2-bromo-1-(3-ethylpyrazin-2-yl)ethanone dihydrobromide [ No CAS ]
YieldReaction ConditionsOperation in experiment
41% With hydrogen bromide; bromine; In methanol; water; at 60℃; for 3h; To a solution of 6 g (40 mmol) 1-(3-Ethyl-pyrazin-2-yl)-ethanone in 21 ml HBr (33%) and 7 ml methanol was added 2 ml (40 mmol) bromine and the mixture was heated to 60 C for 3 h. After removal of the volatiles under reduced pressure the residue was washed with diethyl ether and ethyl acetate. 6.4 g (41%) of the title compound was obtained as grey solid. MS (m/e): 229.1 (M+H, 100%).
  • 4
  • [ 50-00-0 ]
  • [ 109-56-8 ]
  • [ 32974-92-8 ]
  • [ 1219023-60-5 ]
YieldReaction ConditionsOperation in experiment
at 130℃; for 2h; Example 2522-(N-isopropyl-2-hydroxyethyl)aminoethyl-3-ethyl-2-pyrazylketone 8725 <strong>[32974-92-8]2-acetyl-3-ethylpyrazine</strong> (150 mg), isopropylethanol amine (103 mg), and paraformaldehyde (38 mg) were reacted at 130 C. for 2 hours.NMR (CDCl3) 1.30 (m, 6H), 2.73 (m, 2H), 3.14 (m, 2H), 3.9 (m, 2H), 4.25 (m, 2H), 8.4, 8.5TG 75.4 (3 vitriol) 42.9 (10 mumol) 17.7 (30 mumol)SOCE 0 (10 mumol) 0 (30 mumol) 0 (100 mumolIICR 0 (10 vitriol) 0 (30 mumol) 80 (100 mumol)
  • 5
  • [ 110-91-8 ]
  • [ 32974-92-8 ]
  • [ 1391739-34-6 ]
  • 6
  • [ 50-00-0 ]
  • [ 3378-72-1 ]
  • [ 32974-92-8 ]
  • [ 1219023-58-1 ]
YieldReaction ConditionsOperation in experiment
In 1,4-dioxane; at 130℃; for 2h; Example 1882-(N-t-butylbenzyl)aminoethyl-2-(3-ethyl)-pyrazylketone 8658 <strong>[32974-92-8]2-acetyl-3-ethylpyrazine</strong> (151 mg), benzyl-t-butyl amine (149 mg), and paraformaldehyde (40 mg) were reacted in dioxane (0.2 ml) at 130 C. for 2 hours.NMR (CDCl3) 1.1 (m, 9H), 2.7 (m, 1H), 3.1 (m, 4H), 3.7 (m, 2H), 7-7.1 (m, 1H), 8.5-8.6 (m, 1H)TG 42 (3 mumol) 22 (10 mumol) 10 (30 mumol)SOCE 0 (10 mumol) 0 (30 mumol) 20 (100 mumol)IICR 50 (10 mumol) 90 (30 mumol) 100 (100 mumol)
  • 7
  • [ 50-00-0 ]
  • [ 32974-92-8 ]
  • [ 104-63-2 ]
  • [ 1219023-59-2 ]
YieldReaction ConditionsOperation in experiment
In 1,4-dioxane; at 130℃; for 2h; Example 1872-(N-hydroxyethylbenzyl)aminoethyl-2-(3-ethyl)-pyrazylketone 8657 <strong>[32974-92-8]2-acetyl-3-ethylpyrazine</strong> (150 mg), hydroxyethylisopropylamine (149 mg), and paraformaldehyde (40 mg) were reacted in dioxane (0.2 ml) at 130 C. for 2 hours.NMR (CDCl3) 1.3 (m, 3H), 2.6 (m, 4H), 3.2 (m, 4H), 8.6 (s, 1H), 8.7 (s, 1H)TG 90.3 (3 mumol) 73 (10 mumol) 30 (30 mumol)SOCE 0 (10 mumol) 0 (30 mumol) 10 (100 mumol)IICR 20 (10 mumol) 10 (30 mumol) 100 (100 mumol)
  • 8
  • [ 50-00-0 ]
  • [ 111-42-2 ]
  • [ 32974-92-8 ]
  • [ 1219023-61-6 ]
YieldReaction ConditionsOperation in experiment
at 130℃; for 2h; Example 2602-(N-bis-hydroxyethyl)aminoethyl-3-ethyl-2-pyrazylketone 8733 <strong>[32974-92-8]2-acetyl-3-ethylpyrazine</strong> (148 mg), diethanol amine (119 mg), and paraformaldehyde (40 mg) were reacted at 130 C. for 2 hours.NMR (CDCl3) 1.31 (t, 3H), 2.75 (m, 43H), 3.25 (m, 2H), 3.71 (m, 2H), 3.80 (M, 2H), 4.0 (m, 2H), 8.2 (s, 1H), 8.25 (s, 1H)TG 76.3 (3 mumol) 45.2 (10 mumol) 10.2 (30 mumol)SOCE 0 (10 mumol) 0 (30 mumol) 0 (100 mumol)IICR 20 (10 mumol) 0 (30 mumol) 20 (100 mumol)
  • 9
  • [ 50-00-0 ]
  • [ 102-97-6 ]
  • [ 32974-92-8 ]
  • [ 1219023-57-0 ]
YieldReaction ConditionsOperation in experiment
In 1,4-dioxane; at 130℃; for 2h; Example 1862-(N-isopropylbenzyl)aminoethyl-2-(3-ethyl)-pyrazylketone 8656 <strong>[32974-92-8]2-acetyl-3-ethylpyrazine</strong> (151 mg), benzylisopropylamine (149 mg), and paraformaldehyde (40 mg) were reacted in dioxane (0.2 ml) at 130 C. for 2 hours.NMR (CDCl3) 1.1-1.2 (m, 6H), 2.7 (m, 1H), 3.1 (m, 4H), 3.7 (m, 2H), 7-7.2 (m, 1H)TG 29 (3 mumol) 16 (10 mumol) 14 (30 mumol)SOCE 0 (10 mumol) 0 (30 mumol) 10 (100 mumol)IICR 70 (10 mumol) 90 (30 mumol) 100 (100 mumol)
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