2-Acetyl-3-methylpyrazine

C7H8N2OCAS 23787-80-6136.15 g/mol

Open in Covalent MOL file
ONN
Ketone

Properties

Molecular formula
C7H8N2O
Molar mass
136.15 g/mol
Exact mass
136.0637 Da
Density
1.105–1.114 g/mL
Boiling point
71 °C (at 6 Torr)
logP
0.99Crippen estimate
Polar surface area
42.9 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 1,456 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number
23787-80-6
SMILES
CC(=O)c1nccnc1C
InChIKey
QUNOTZOHYZZWKQ-UHFFFAOYSA-N
InChI
InChI=1S/C7H8N2O/c1-5-7(6(2)10)9-4-3-8-5/h3-4H,1-2H3
Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 8.69 (d, J = 2.5 Hz, 1H), 8.52 (d, J = 2.5 Hz, 1H), 2.61 (s, 3H), 2.55 (s, 3H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 198.3, 154.5, 154.3, 149.7, 142.4, 29.5, 23.2.
[M + H]+
[M + H]+ Calcd for C7H9N2O 137.0709
[M + Na]+
[M + Na]+ Calcd for C7H8N2NaO 159.0529
[M − H]−
[M − H]− Calcd for C7H7N2O 135.0564
Elemental analysis
Anal. Calcd for C7H8N2O: C, 61.75; H, 5.92; N, 20.58.

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

7 names
  • Ethanone, 1-(3-methyl-2-pyrazinyl)-
  • Ketone, methyl 3-methylpyrazinyl
  • Ethanone, 1-(3-methylpyrazinyl)-
  • 1-(3-Methyl-2-pyrazinyl)ethanone
  • 3-Acetyl-2-methylpyrazine
  • 1-(3-Methylpyrazin-2-yl)ethanone
  • 1-(3-Methylpyrazin-2-yl)ethan-1-one

Work with 2-Acetyl-3-methylpyrazine

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3-Methylpyrazine-2-carboxylic acid41110-28-557 % similar 2-Acetyl-3,5-dimethylpyrazine54300-08-256 % similar 2-Acetyl-3-ethylpyrazine32974-92-853 % similar 2-Acetyl-3-fluoropyridine87674-20-247 % similar 2,3-Dimethylpyrazine5910-89-446 % similar Acetylpyrazine22047-25-244 % similar 1-(Pyrimidin-2-yl)ethan-1-one53342-27-143 % similar 2-Acetyl-3-pyridinecarboxylic acid89942-59-643 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Amino-5-methylnicotinaldehyde1023814-35-8 N′-Methylnicotinamide114-33-0 3,4-Dihydro-2H-pyrido(3,2-b)(1,4)oxazine20348-23-6 4-Aminobenzamide2835-68-9 Salicylhydrazone3291-00-7 3-Aminobenzamide3544-24-9 2-Amino-4,5-dimethylfuran-3-carbonitrile5117-88-4 N-2-Pyridinylacetamide5231-96-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook