CAS RN: 22047-27-4
Ethanone, 1-(5-methylpyrazinyl)-
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS22047-27-4
- Purity/Analytical Methods: >99.0%
22047-27-4 / 1-(5-methylpyrazin-2-yl)ethanone
Basic Information
CAS
22047-27-4
Multi CAS
No
Molecular Formula
C7H8N2O
Molecular Weight
136.150000
Exact Mass
136.063663
SMILES
CC1=CN=C(C=N1)C(=O)C
InChI
InChI=1S/C7H8N2O/c1-5-3-9-7(4-8-5)6(2)10/h3-4H,1-2H3
InChIKey
LPQFLJXNMCVMCO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
36.77
TPSA
42.85
LogP / Solubility
WLOGP
0.99
MLOGP
0.86
XLogP3
0.2
Consensus LogP
0.68
Log S (ESOL)
-1.68
Class (ESOL)
Soluble
Log S (Ali)
-1.39
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.48
Class (SILICOS-IT)
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)
-2.85
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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