CAS RN: 13950-21-5
1-Methyl-1H-pyrrole-2(5H)-one
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock1 grade group
- Product code: starshine_CAS13950-21-5
- Purity/Analytical Methods: >99.0%
13950-21-5 / 1-methyl-2H-pyrrol-5-one
Basic Information
CAS
13950-21-5
Multi CAS
No
Molecular Formula
C5H7NO
Molecular Weight
97.120000
Exact Mass
97.052764
SMILES
CN1CC=CC1=O
InChI
InChI=1S/C5H7NO/c1-6-4-2-3-5(6)7/h2-3H,4H2,1H3
InChIKey
VHGGRTWHRJRQKU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
7
Fraction Csp3
0.4
H-bond acceptors
1
Molar refractivity
26.78
TPSA
20.31
LogP / Solubility
WLOGP
0.01
XLogP3
-0.2
Consensus LogP
-0.06
Log S (ESOL)
-0.45
Class (ESOL)
Very soluble
Log S (Ali)
-0.37
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.3
Class (SILICOS-IT)
Very 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)
-3.3
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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