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CAS 675-09-2 4,6-Dimethyl-2-pyrone molecular structure lightbox
CAS RN: 675-09-2

4,6-Dimethyl-2-pyrone

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3 package records0 with current stock1 grade group
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  • Product code: starshine_CAS675-09-2
  • Purity/Analytical Methods: >99.0%
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675-09-2 / 4,6-dimethylpyran-2-one

Standard CAS: 675-09-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
675-09-2
Multi CAS
No
Molecular Formula
C7H8O2
Molecular Weight
124.140000
Exact Mass
124.052429
InChI
InChI=1S/C7H8O2/c1-5-3-6(2)9-7(8)4-5/h3-4H,1-2H3
InChIKey
IXYLIUKQQQXXON-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
6
Fraction Csp3
0.29
H-bond acceptors
2
Molar refractivity
34.45
TPSA
30.21

LogP / Solubility

WLOGP
1.26
MLOGP
1.1
XLogP3
1.1
Consensus LogP
1.15
Log S (ESOL)
-1.89
Class (ESOL)
Soluble
Log S (Ali)
-1.49
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.51
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)
-2.59

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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