CAS RN: 2323-81-1
Pentanoic acid, 5-chloro-, ethyl ester
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.20250701 | 250mg / 1g / 5g / 25g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2323-81-1
- Purity/Analytical Methods: >99.0%
2323-81-1 / ethyl 5-chloropentanoate
Basic Information
CAS
2323-81-1
Multi CAS
No
Molecular Formula
C7H13ClO2
Molecular Weight
164.630000
Exact Mass
164.060407
SMILES
CCOC(=O)CCCCCl
InChI
InChI=1S/C7H13ClO2/c1-2-10-7(9)5-3-4-6-8/h2-6H2,1H3
InChIKey
JHPBGAORCOXWNO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
0.86
Rotatable bonds
5
H-bond acceptors
2
Molar refractivity
41.2
TPSA
26.3
LogP / Solubility
WLOGP
1.96
MLOGP
1.72
XLogP3
1.7
Consensus LogP
1.79
Log S (ESOL)
-1.76
Class (ESOL)
Soluble
Log S (Ali)
-2.32
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.96
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)
-2.33
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
