CAS RN: 40809-41-4
2-ethyl-5-carboxypentyl phthalate
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.20250422 | 1mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS40809-41-4
- Purity/Analytical Methods: >99.0%
40809-41-4 / 2-(5-carboxy-2-ethylpentoxy)carbonylbenzoic acid
Basic Information
CAS
40809-41-4
Multi CAS
Yes
Molecular Formula
C16H20O6
Molecular Weight
308.330000
Exact Mass
308.125988
InChI
InChI=1S/C16H20O6/c1-2-11(6-5-9-14(17)18)10-22-16(21)13-8-4-3-7-12(13)15(19)20/h3-4,7-8,11H,2,5-6,9-10H2,1H3,(H,17,18)(H,19,20)
InChIKey
XFGRNAPKLGXDGF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
9
H-bond acceptors
4
H-bond donors
2
Molar refractivity
78.95
TPSA
100.9
LogP / Solubility
WLOGP
2.82
MLOGP
2.5
XLogP3
2.7
Consensus LogP
2.67
Log S (ESOL)
-3.14
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.13
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.09
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.6
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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