CAS RN: 24836-98-4
2-(2-Oxo-butyl)-cyclohexane-1,3-dione
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260221 | 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS24836-98-4
- Purity/Analytical Methods: >99.0%
24836-98-4 / 2-(2-oxobutyl)cyclohexane-1,3-dione
Basic Information
CAS
24836-98-4
Multi CAS
No
Molecular Formula
C10H14O3
Molecular Weight
182.220000
Exact Mass
182.094294
SMILES
CCC(=O)CC1C(=O)CCCC1=O
InChI
InChI=1S/C10H14O3/c1-2-7(11)6-8-9(12)4-3-5-10(8)13/h8H,2-6H2,1H3
InChIKey
MUCJWQDVQFONMN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
0.7
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
47.27
TPSA
51.21
LogP / Solubility
WLOGP
1.29
MLOGP
1.14
XLogP3
0.1
Consensus LogP
0.84
Log S (ESOL)
-1.59
Class (ESOL)
Soluble
Log S (Ali)
-1.99
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.28
Class (SILICOS-IT)
Moderately 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)
-2.91
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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