CAS RN: 14272-47-0
3-ETHYLHEPTANOIC ACID
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20251223 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | 5-7 business days | Inquiry |
- Product code: starshine_CAS14272-47-0
- Purity/Analytical Methods: >99.0%
14272-47-0 / 3-ethylheptanoic acid
Basic Information
CAS
14272-47-0
Multi CAS
No
Molecular Formula
C9H18O2
Molecular Weight
158.240000
Exact Mass
158.130680
SMILES
CCCCC(CC)CC(=O)O
InChI
InChI=1S/C9H18O2/c1-3-5-6-8(4-2)7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)
InChIKey
MCLMZMISZCYBBG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.89
Rotatable bonds
6
H-bond acceptors
1
H-bond donors
1
Molar refractivity
45.56
TPSA
37.3
LogP / Solubility
WLOGP
2.68
MLOGP
2.35
XLogP3
3.2
Consensus LogP
2.74
Log S (ESOL)
-2.11
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.79
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.63
Class (SILICOS-IT)
Poorly 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)
-1.78
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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- CAS RN: 14273-46-2
- Product Code: starshine_CAS14273-46-2
- Purity/Analytical method: >99.0%
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