CAS RN: 13088-48-7
2-Oxoheptanoic acid
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.20260529 | 100mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS13088-48-7
- Purity/Analytical Methods: >99.0%
13088-48-7 / 2-oxoheptanoic acid
Basic Information
CAS
13088-48-7
Multi CAS
No
Molecular Formula
C7H12O3
Molecular Weight
144.170000
Exact Mass
144.078644
SMILES
CCCCCC(=O)C(=O)O
InChI
InChI=1S/C7H12O3/c1-2-3-4-5-6(8)7(9)10/h2-5H2,1H3,(H,9,10)
InChIKey
IDDYNNYMUPHFMO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
0.71
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
1
Molar refractivity
36.78
TPSA
54.37
LogP / Solubility
WLOGP
1.22
MLOGP
1.07
XLogP3
1.6
Consensus LogP
1.3
Log S (ESOL)
-1.17
Class (ESOL)
Soluble
Log S (Ali)
-1.62
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.21
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)
-2.73
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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