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CAS 72324-39-1 5-ACETYL-2,2-DIMETHYL-1,3-DIOXANE-4,6-DIONE molecular structure lightbox
CAS RN: 72324-39-1

5-ACETYL-2,2-DIMETHYL-1,3-DIOXANE-4,6-DIONE

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  • Product code: starshine_CAS72324-39-1
  • Purity/Analytical Methods: >99.0%
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72324-39-1 / 5-acetyl-2,2-dimethyl-1,3-dioxane-4,6-dione

Standard CAS: 72324-39-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
72324-39-1
Multi CAS
No
Molecular Formula
C8H10O5
Molecular Weight
186.160000
Exact Mass
186.052823
InChI
InChI=1S/C8H10O5/c1-4(9)5-6(10)12-8(2,3)13-7(5)11/h5H,1-3H3
InChIKey
BTJDMDJIAAHSRG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.62
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
40.43
TPSA
69.67

LogP / Solubility

WLOGP
0.03
MLOGP
0.02
XLogP3
0.6
Consensus LogP
0.22
Log S (ESOL)
-0.95
Class (ESOL)
Very soluble
Log S (Ali)
-1.11
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.01
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)
-3.84

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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