CAS RN: 669-40-9
6-Methyl-2-oxo-2H-pyran-5-carboxylic acid methyl ester
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS669-40-9
- Purity/Analytical Methods: >99.0%
669-40-9 / methyl 2-methyl-6-oxopyran-3-carboxylate
Basic Information
CAS
669-40-9
Multi CAS
Yes
Molecular Formula
C8H8O4
Molecular Weight
168.150000
Exact Mass
168.042259
InChI
InChI=1S/C8H8O4/c1-5-6(8(10)11-2)3-4-7(9)12-5/h3-4H,1-2H3
InChIKey
UTSNHPVYMMOGPU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
41.05
TPSA
56.51
LogP / Solubility
WLOGP
0.73
MLOGP
0.64
XLogP3
0.7
Consensus LogP
0.69
Log S (ESOL)
-1.65
Class (ESOL)
Soluble
Log S (Ali)
-1.47
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)
-3.22
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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