CAS RN: 15707-24-1
2,3-Diethylpyrazine
Product Availability
Choose a grade to view its available package options.
7 package records6 with current stock2 grade groups
- Product code: ICTD1581
- Purity/Analytical Methods: >98.0%(GC)
15707-24-1 / 2,3-diethylpyrazine
Basic Information
CAS
15707-24-1
Multi CAS
No
Molecular Formula
C8H12N2
Molecular Weight
136.190000
Exact Mass
136.100048
SMILES
CCC1=NC=CN=C1CC
InChI
InChI=1S/C8H12N2/c1-3-7-8(4-2)10-6-5-9-7/h5-6H,3-4H2,1-2H3
InChIKey
GZXXANJCCWGCSV-UHFFFAOYSA-N
Physical Properties
Boiling Point
180.00 to 182.00 °C. @ 760.00 mm Hg
Density
0.956-0.976
Physical Description
colourless to slightly yellow liquid with an earthy, nutty, baked potato odour
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
40.79
TPSA
25.78
LogP / Solubility
WLOGP
1.6
MLOGP
1.4
XLogP3
1.5
Consensus LogP
1.5
Log S (ESOL)
-2.01
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.83
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.11
Class (SILICOS-IT)
Moderately soluble
ADME
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)
-2.41
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (97.2%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501
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