CAS RN: 153427-69-1
2-(R)-PENTYLSUCCINIC ACID 4-TERT-BUTYL ESTER
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250901 | 100mg / 250mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS153427-69-1
- Purity/Analytical Methods: >99.0%
153427-69-1 / (2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]heptanoic acid
Basic Information
CAS
153427-69-1
Multi CAS
No
Molecular Formula
C13H24O4
Molecular Weight
244.330000
Exact Mass
244.167459
SMILES
CCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)O
InChI
InChI=1S/C13H24O4/c1-5-6-7-8-10(12(15)16)9-11(14)17-13(2,3)4/h10H,5-9H2,1-4H3,(H,15,16)/t10-/m1/s1
InChIKey
CQHZJKWUVXDPCX-SNVBAGLBSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Fraction Csp3
0.85
Rotatable bonds
7
H-bond acceptors
3
H-bond donors
1
Molar refractivity
65.73
TPSA
63.6
LogP / Solubility
WLOGP
3
MLOGP
2.64
XLogP3
3.1
Consensus LogP
2.91
Log S (ESOL)
-2.78
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.73
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.58
Class (SILICOS-IT)
Slightly 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)
-2.08
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
